Showing NP-Card for Lyngbyastatin 2 (NP0003131)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 00:12:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:45:35 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003131 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Lyngbyastatin 2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Lyngbyastatin 2 is found in Lyngbya majuscula. Lyngbyastatin 2 was first documented in 1999 (PMID: 10654420). Based on a literature review very few articles have been published on (3S,6S,12S,15S,18S,21E,23Z,26S,27R,30R,31R,35R,38S)-18-[(2S)-butan-2-yl]-35-ethyl-31-hydroxy-22-methoxy-12-(methoxymethyl)-4,13,16,19,23,26,27,30-octamethyl-3,15-bis(propan-2-yl)-28,36-dioxa-1,4,10,13,16,19-hexaazatricyclo[36.3.0.0⁶,¹⁰]Hentetraconta-21,23-dien-2,5,11,14,17,20,29,37-octone. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0003131 (Lyngbyastatin 2)
Mrv1652307012117063D
169171 0 0 0 0 999 V2000
8.7676 1.7280 0.7783 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2494 1.7292 1.0197 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6541 0.7663 0.0674 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8828 1.0718 -1.3902 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2674 0.2851 0.3490 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3132 -0.4094 1.6529 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1858 0.2416 2.7061 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5022 -1.8368 1.8263 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1507 -2.2650 3.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0754 -2.7972 0.8484 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2470 -3.1676 -0.0245 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8130 -4.1937 -1.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4008 -3.7935 0.6868 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4100 -3.9863 1.4193 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0488 -4.6706 2.3011 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1323 -4.4684 1.1018 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9134 -5.9254 1.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9384 -3.6504 0.8239 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7709 -3.7003 -0.6582 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5817 -5.0115 -1.1553 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4700 -4.9774 -2.5472 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8180 -4.2311 1.6066 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0891 -4.2271 2.8874 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4071 -4.7496 1.1891 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9831 -6.0946 1.3632 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4143 -6.3723 -0.0892 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8273 -5.0152 -0.5947 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4918 -4.0726 0.4873 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5388 -3.8007 1.5015 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0160 -3.2189 2.5504 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9019 -4.0296 1.5592 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4191 -4.6650 2.7919 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9328 -3.6984 0.5960 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9231 -4.8366 0.5965 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2768 -6.1160 0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0781 -4.6300 -0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6309 -2.4362 1.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3673 -2.0483 2.2634 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5476 -1.6851 0.3239 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.8631 -1.1849 0.6623 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6915 -1.2069 -0.6058 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6584 -1.0499 -1.6681 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3022 -1.2491 -1.0412 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4568 -0.0230 -1.1292 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1984 -0.2632 -1.1741 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0171 1.1985 -1.1569 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4693 2.0986 -0.2211 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9021 2.5576 -0.4374 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.1280 3.2316 -1.7503 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6019 3.3604 -0.3494 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9760 3.6914 1.0017 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6420 5.1553 1.0046 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2221 5.3924 0.5544 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9785 4.6112 -0.5657 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0807 6.8781 0.2070 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7383 7.6061 1.4607 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0922 7.0597 -0.8806 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1614 8.1301 -1.5356 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1739 6.1227 -1.1449 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0800 5.6199 -0.4633 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3102 6.3668 0.7874 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0756 5.5909 -1.4507 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8990 6.8377 -1.4544 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0041 4.4135 -1.1427 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4128 4.8100 -1.1569 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3753 4.1858 -1.8195 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7673 4.7717 -1.7014 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1653 3.0135 -2.6285 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4743 3.1032 -4.0167 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4908 2.2555 -4.5443 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7165 1.8490 -2.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3408 1.4739 -0.8594 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0634 1.3011 -0.6070 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2024 1.2574 0.2612 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9472 2.0722 1.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2619 2.2333 1.6288 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0093 2.1763 -0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0923 0.6568 0.8416 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8820 2.7711 0.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1165 1.3702 2.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3336 -0.1802 0.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7179 2.1354 -1.5942 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2119 0.4153 -1.9980 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9309 0.8615 -1.7036 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1242 -0.5529 -0.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4995 -2.0276 3.9241 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5049 -3.2761 3.1011 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0546 -1.6128 3.1915 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3479 -2.2757 0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6540 -2.3280 -0.6206 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2433 -4.9890 -0.6101 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2660 -3.6559 -1.8883 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7663 -4.6255 -1.4867 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0158 -3.0896 1.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1381 -4.2109 -0.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1606 -4.6558 1.3251 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2567 -6.3847 2.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8647 -6.1781 0.8362 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5317 -6.4112 0.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1322 -2.5872 1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7079 -3.3583 -1.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9497 -3.0946 -1.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3139 -5.9970 -2.9001 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6509 -4.3277 -2.8958 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4599 -4.6458 -2.9933 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8438 -6.0767 2.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3117 -6.8751 1.6548 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5195 -6.7089 -0.6759 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1591 -7.1530 -0.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8620 -4.9984 -0.9801 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2025 -4.7323 -1.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1108 -3.0806 0.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5285 -5.7365 2.7200 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3664 -4.2161 3.1249 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7221 -4.4881 3.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5923 -3.5199 -0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3959 -4.9998 1.5894 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3341 -6.1971 -0.9162 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9022 -6.9992 0.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2338 -6.2434 0.4608 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8818 -4.0299 0.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6738 -4.2866 -1.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5179 -5.6477 -0.5778 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7776 -0.1631 1.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4296 -1.7603 1.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2169 -2.1904 -0.6975 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4903 -0.4516 -0.5964 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7653 -0.0056 -2.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8792 -1.7462 -2.5031 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8329 -2.0820 -1.6436 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4251 1.7695 0.8479 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0796 3.3173 0.3821 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6290 1.7485 -0.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1576 3.3872 -2.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7947 2.5500 -2.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6480 4.1998 -1.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1691 4.2278 -0.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7599 3.2011 -1.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0301 3.1178 1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6865 3.4179 1.8132 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3053 5.7355 0.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8517 5.5597 2.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5537 5.1285 1.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2980 5.0710 -1.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1069 7.2265 -0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5174 6.9132 2.3117 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8492 8.2374 1.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5501 8.3150 1.7518 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2574 4.5582 -0.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3060 6.0350 1.6660 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3598 6.0388 1.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3184 7.4463 0.6319 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6702 5.4852 -2.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7839 6.6362 -2.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3744 7.6891 -1.9818 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2822 7.1443 -0.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7503 4.0129 -0.1448 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7618 3.6376 -1.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6815 5.6943 -0.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3101 4.6274 -2.6561 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2899 4.3515 -0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6984 5.8655 -1.5152 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6336 2.4248 -5.6280 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1212 1.2146 -4.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4230 2.3144 -3.9761 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5887 1.0769 -3.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3246 1.4345 2.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8568 2.3689 1.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3603 2.9729 1.3014 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
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
10 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
16 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
18 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
33 37 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
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64 65 1 0 0 0 0
65 66 2 0 0 0 0
66 67 1 0 0 0 0
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68 69 1 0 0 0 0
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68 71 2 0 0 0 0
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74 5 1 0 0 0 0
28 24 1 0 0 0 0
43 39 1 0 0 0 0
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1 77 1 0 0 0 0
1 78 1 0 0 0 0
2 79 1 0 0 0 0
2 80 1 0 0 0 0
3 81 1 1 0 0 0
4 82 1 0 0 0 0
4 83 1 0 0 0 0
4 84 1 0 0 0 0
5 85 1 6 0 0 0
9 86 1 0 0 0 0
9 87 1 0 0 0 0
9 88 1 0 0 0 0
10 89 1 6 0 0 0
11 90 1 6 0 0 0
12 91 1 0 0 0 0
12 92 1 0 0 0 0
12 93 1 0 0 0 0
13 94 1 0 0 0 0
13 95 1 0 0 0 0
13 96 1 0 0 0 0
17 97 1 0 0 0 0
17 98 1 0 0 0 0
17 99 1 0 0 0 0
18100 1 1 0 0 0
19101 1 0 0 0 0
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21103 1 0 0 0 0
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21105 1 0 0 0 0
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28112 1 6 0 0 0
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33116 1 6 0 0 0
34117 1 1 0 0 0
35118 1 0 0 0 0
35119 1 0 0 0 0
35120 1 0 0 0 0
36121 1 0 0 0 0
36122 1 0 0 0 0
36123 1 0 0 0 0
40124 1 0 0 0 0
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42129 1 0 0 0 0
43130 1 6 0 0 0
47131 1 1 0 0 0
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48133 1 0 0 0 0
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49135 1 0 0 0 0
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50137 1 0 0 0 0
50138 1 0 0 0 0
51139 1 0 0 0 0
51140 1 0 0 0 0
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52142 1 0 0 0 0
53143 1 1 0 0 0
54144 1 0 0 0 0
55145 1 6 0 0 0
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56147 1 0 0 0 0
56148 1 0 0 0 0
60149 1 1 0 0 0
61150 1 0 0 0 0
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61152 1 0 0 0 0
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64158 1 0 0 0 0
65159 1 0 0 0 0
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67161 1 0 0 0 0
67162 1 0 0 0 0
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70165 1 0 0 0 0
71166 1 0 0 0 0
75167 1 0 0 0 0
75168 1 0 0 0 0
75169 1 0 0 0 0
M END
3D MOL for NP0003131 (Lyngbyastatin 2)
RDKit 3D
169171 0 0 0 0 0 0 0 0999 V2000
8.7676 1.7280 0.7783 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2494 1.7292 1.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6541 0.7663 0.0674 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8828 1.0718 -1.3902 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2674 0.2851 0.3490 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3132 -0.4094 1.6529 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1858 0.2416 2.7061 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5022 -1.8368 1.8263 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1507 -2.2650 3.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0754 -2.7972 0.8484 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2470 -3.1676 -0.0245 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8130 -4.1937 -1.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4008 -3.7935 0.6868 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4100 -3.9863 1.4193 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0488 -4.6706 2.3011 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1323 -4.4684 1.1018 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9134 -5.9254 1.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9384 -3.6504 0.8239 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7709 -3.7003 -0.6582 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5817 -5.0115 -1.1553 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4700 -4.9774 -2.5472 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8180 -4.2311 1.6066 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0891 -4.2271 2.8874 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4071 -4.7496 1.1891 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9831 -6.0946 1.3632 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4143 -6.3723 -0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8273 -5.0152 -0.5947 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4918 -4.0726 0.4873 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5388 -3.8007 1.5015 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0160 -3.2189 2.5504 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9019 -4.0296 1.5592 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4191 -4.6650 2.7919 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9328 -3.6984 0.5960 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9231 -4.8366 0.5965 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.3102 6.3668 0.7874 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0756 5.5909 -1.4507 C 0 0 1 0 0 0 0 0 0 0 0 0
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3.9472 2.0722 1.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2619 2.2333 1.6288 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.6815 5.6943 -0.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.8568 2.3689 1.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3603 2.9729 1.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
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6 8 1 0
8 9 1 0
8 10 1 0
10 11 1 0
11 12 1 0
11 13 1 0
10 14 1 0
14 15 2 0
14 16 1 0
16 17 1 0
16 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
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43 39 1 0
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17 97 1 0
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36121 1 0
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40124 1 0
40125 1 0
41126 1 0
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42128 1 0
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49135 1 0
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50137 1 0
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51139 1 0
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63154 1 0
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70163 1 0
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70165 1 0
71166 1 0
75167 1 0
75168 1 0
75169 1 0
M END
3D SDF for NP0003131 (Lyngbyastatin 2)
Mrv1652307012117063D
169171 0 0 0 0 999 V2000
8.7676 1.7280 0.7783 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2494 1.7292 1.0197 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6541 0.7663 0.0674 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8828 1.0718 -1.3902 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2674 0.2851 0.3490 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3132 -0.4094 1.6529 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1858 0.2416 2.7061 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5022 -1.8368 1.8263 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1507 -2.2650 3.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0754 -2.7972 0.8484 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2470 -3.1676 -0.0245 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8130 -4.1937 -1.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4008 -3.7935 0.6868 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4100 -3.9863 1.4193 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0488 -4.6706 2.3011 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1323 -4.4684 1.1018 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9134 -5.9254 1.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9384 -3.6504 0.8239 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7709 -3.7003 -0.6582 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5817 -5.0115 -1.1553 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4700 -4.9774 -2.5472 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8180 -4.2311 1.6066 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0891 -4.2271 2.8874 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4071 -4.7496 1.1891 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9831 -6.0946 1.3632 C 0 0 2 0 0 0 0 0 0 0 0 0
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-7.6584 -1.0499 -1.6681 C 0 0 2 0 0 0 0 0 0 0 0 0
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-5.4568 -0.0230 -1.1292 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1984 -0.2632 -1.1741 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0171 1.1985 -1.1569 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4693 2.0986 -0.2211 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9021 2.5576 -0.4374 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.1280 3.2316 -1.7503 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6019 3.3604 -0.3494 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9760 3.6914 1.0017 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6420 5.1553 1.0046 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2221 5.3924 0.5544 C 0 0 1 0 0 0 0 0 0 0 0 0
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-0.0800 5.6199 -0.4633 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3102 6.3668 0.7874 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0756 5.5909 -1.4507 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8990 6.8377 -1.4544 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0041 4.4135 -1.1427 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4128 4.8100 -1.1569 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3753 4.1858 -1.8195 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7673 4.7717 -1.7014 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1653 3.0135 -2.6285 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4743 3.1032 -4.0167 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4908 2.2555 -4.5443 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7165 1.8490 -2.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3408 1.4739 -0.8594 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0634 1.3011 -0.6070 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2024 1.2574 0.2612 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9472 2.0722 1.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2619 2.2333 1.6288 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0093 2.1763 -0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0923 0.6568 0.8416 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8820 2.7711 0.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1165 1.3702 2.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3336 -0.1802 0.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7179 2.1354 -1.5942 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2119 0.4153 -1.9980 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9309 0.8615 -1.7036 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1242 -0.5529 -0.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4995 -2.0276 3.9241 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5049 -3.2761 3.1011 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0546 -1.6128 3.1915 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3479 -2.2757 0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6540 -2.3280 -0.6206 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2433 -4.9890 -0.6101 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2660 -3.6559 -1.8883 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7663 -4.6255 -1.4867 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0158 -3.0896 1.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1381 -4.2109 -0.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1606 -4.6558 1.3251 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2567 -6.3847 2.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8647 -6.1781 0.8362 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5317 -6.4112 0.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1322 -2.5872 1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7079 -3.3583 -1.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9497 -3.0946 -1.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3139 -5.9970 -2.9001 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6509 -4.3277 -2.8958 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4599 -4.6458 -2.9933 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8438 -6.0767 2.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3117 -6.8751 1.6548 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.5923 -3.5199 -0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3959 -4.9998 1.5894 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.9022 -6.9992 0.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2338 -6.2434 0.4608 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8818 -4.0299 0.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6738 -4.2866 -1.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5179 -5.6477 -0.5778 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7776 -0.1631 1.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4296 -1.7603 1.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2169 -2.1904 -0.6975 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4903 -0.4516 -0.5964 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7653 -0.0056 -2.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8792 -1.7462 -2.5031 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8329 -2.0820 -1.6436 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4251 1.7695 0.8479 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0796 3.3173 0.3821 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6290 1.7485 -0.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1576 3.3872 -2.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7947 2.5500 -2.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6480 4.1998 -1.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1691 4.2278 -0.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7599 3.2011 -1.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0301 3.1178 1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6865 3.4179 1.8132 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3053 5.7355 0.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8517 5.5597 2.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5537 5.1285 1.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2980 5.0710 -1.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1069 7.2265 -0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5174 6.9132 2.3117 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8492 8.2374 1.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5501 8.3150 1.7518 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2574 4.5582 -0.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3060 6.0350 1.6660 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3598 6.0388 1.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3184 7.4463 0.6319 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6702 5.4852 -2.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7839 6.6362 -2.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3744 7.6891 -1.9818 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2822 7.1443 -0.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7503 4.0129 -0.1448 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7618 3.6376 -1.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6815 5.6943 -0.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3101 4.6274 -2.6561 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2899 4.3515 -0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6984 5.8655 -1.5152 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6336 2.4248 -5.6280 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1212 1.2146 -4.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4230 2.3144 -3.9761 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5887 1.0769 -3.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3246 1.4345 2.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8568 2.3689 1.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3603 2.9729 1.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
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5 6 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
10 14 1 0 0 0 0
14 15 2 0 0 0 0
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20 21 1 0 0 0 0
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29 30 2 0 0 0 0
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34 36 1 0 0 0 0
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37 38 2 0 0 0 0
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40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
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44 45 2 0 0 0 0
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46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
47 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
55 57 1 0 0 0 0
57 58 2 0 0 0 0
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59 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
62 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
66 67 1 0 0 0 0
66 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
68 71 2 0 0 0 0
71 72 1 0 0 0 0
72 73 2 0 0 0 0
72 74 1 0 0 0 0
74 75 1 0 0 0 0
74 5 1 0 0 0 0
28 24 1 0 0 0 0
43 39 1 0 0 0 0
1 76 1 0 0 0 0
1 77 1 0 0 0 0
1 78 1 0 0 0 0
2 79 1 0 0 0 0
2 80 1 0 0 0 0
3 81 1 1 0 0 0
4 82 1 0 0 0 0
4 83 1 0 0 0 0
4 84 1 0 0 0 0
5 85 1 6 0 0 0
9 86 1 0 0 0 0
9 87 1 0 0 0 0
9 88 1 0 0 0 0
10 89 1 6 0 0 0
11 90 1 6 0 0 0
12 91 1 0 0 0 0
12 92 1 0 0 0 0
12 93 1 0 0 0 0
13 94 1 0 0 0 0
13 95 1 0 0 0 0
13 96 1 0 0 0 0
17 97 1 0 0 0 0
17 98 1 0 0 0 0
17 99 1 0 0 0 0
18100 1 1 0 0 0
19101 1 0 0 0 0
19102 1 0 0 0 0
21103 1 0 0 0 0
21104 1 0 0 0 0
21105 1 0 0 0 0
25106 1 0 0 0 0
25107 1 0 0 0 0
26108 1 0 0 0 0
26109 1 0 0 0 0
27110 1 0 0 0 0
27111 1 0 0 0 0
28112 1 6 0 0 0
32113 1 0 0 0 0
32114 1 0 0 0 0
32115 1 0 0 0 0
33116 1 6 0 0 0
34117 1 1 0 0 0
35118 1 0 0 0 0
35119 1 0 0 0 0
35120 1 0 0 0 0
36121 1 0 0 0 0
36122 1 0 0 0 0
36123 1 0 0 0 0
40124 1 0 0 0 0
40125 1 0 0 0 0
41126 1 0 0 0 0
41127 1 0 0 0 0
42128 1 0 0 0 0
42129 1 0 0 0 0
43130 1 6 0 0 0
47131 1 1 0 0 0
48132 1 0 0 0 0
48133 1 0 0 0 0
49134 1 0 0 0 0
49135 1 0 0 0 0
49136 1 0 0 0 0
50137 1 0 0 0 0
50138 1 0 0 0 0
51139 1 0 0 0 0
51140 1 0 0 0 0
52141 1 0 0 0 0
52142 1 0 0 0 0
53143 1 1 0 0 0
54144 1 0 0 0 0
55145 1 6 0 0 0
56146 1 0 0 0 0
56147 1 0 0 0 0
56148 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 6 0 0 0
63154 1 0 0 0 0
63155 1 0 0 0 0
63156 1 0 0 0 0
64157 1 0 0 0 0
64158 1 0 0 0 0
65159 1 0 0 0 0
67160 1 0 0 0 0
67161 1 0 0 0 0
67162 1 0 0 0 0
70163 1 0 0 0 0
70164 1 0 0 0 0
70165 1 0 0 0 0
71166 1 0 0 0 0
75167 1 0 0 0 0
75168 1 0 0 0 0
75169 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003131
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]1([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N(C(=O)[C@@]3([H])N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)\C([H])=C(\OC([H])([H])[H])/C(=C([H])\C([H])([H])[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)[C@]1([H])C([H])([H])[H])C([H])([H])[H])/C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])OC([H])([H])[H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C56H94N6O13/c1-18-35(7)49-53(68)60(15)47(33(3)4)52(67)57(12)43(32-72-16)51(66)61-29-21-24-41(61)50(65)59(14)48(34(5)6)54(69)62-30-22-25-42(62)56(71)75-40(19-2)23-20-26-44(63)38(10)55(70)74-39(11)36(8)27-28-37(9)45(73-17)31-46(64)58(49)13/h28,31,33-36,38-44,47-49,63H,18-27,29-30,32H2,1-17H3/b37-28-,45-31+/t35-,36-,38+,39+,40+,41-,42-,43-,44+,47-,48-,49-/m0/s1
> <INCHI_KEY>
VXNKUFHPWIHJDR-MIALIHEOSA-N
> <FORMULA>
C56H94N6O13
> <MOLECULAR_WEIGHT>
1059.397
> <EXACT_MASS>
1058.687887111
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_ATOM_COUNT>
169
> <JCHEM_AVERAGE_POLARIZABILITY>
117.36856846442146
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S,6S,12S,15S,18S,21E,23Z,26S,27R,30R,31R,35R,38S)-18-[(2S)-butan-2-yl]-35-ethyl-31-hydroxy-22-methoxy-12-(methoxymethyl)-4,13,16,19,23,26,27,30-octamethyl-3,15-bis(propan-2-yl)-28,36-dioxa-1,4,10,13,16,19-hexaazatricyclo[36.3.0.0^{6,10}]hentetraconta-21,23-dien-2,5,11,14,17,20,29,37-octone
> <ALOGPS_LOGP>
4.97
> <JCHEM_LOGP>
4.689339643333335
> <ALOGPS_LOGS>
-4.91
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.745718922089523
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.663188225597413
> <JCHEM_PKA_STRONGEST_BASIC>
-0.09766483621481192
> <JCHEM_POLAR_SURFACE_AREA>
213.14999999999998
> <JCHEM_REFRACTIVITY>
286.51390000000015
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.31e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,12S,15S,18S,21E,23Z,26S,27R,30R,31R,35R,38S)-18-[(2S)-butan-2-yl]-35-ethyl-31-hydroxy-3,15-diisopropyl-22-methoxy-12-(methoxymethyl)-4,13,16,19,23,26,27,30-octamethyl-28,36-dioxa-1,4,10,13,16,19-hexaazatricyclo[36.3.0.0^{6,10}]hentetraconta-21,23-dien-2,5,11,14,17,20,29,37-octone
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0003131 (Lyngbyastatin 2)
RDKit 3D
169171 0 0 0 0 0 0 0 0999 V2000
8.7676 1.7280 0.7783 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2494 1.7292 1.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6541 0.7663 0.0674 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8828 1.0718 -1.3902 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2674 0.2851 0.3490 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3132 -0.4094 1.6529 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1858 0.2416 2.7061 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5022 -1.8368 1.8263 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1507 -2.2650 3.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0754 -2.7972 0.8484 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2470 -3.1676 -0.0245 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8130 -4.1937 -1.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4008 -3.7935 0.6868 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4100 -3.9863 1.4193 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0488 -4.6706 2.3011 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1323 -4.4684 1.1018 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9134 -5.9254 1.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9384 -3.6504 0.8239 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7709 -3.7003 -0.6582 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5817 -5.0115 -1.1553 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4700 -4.9774 -2.5472 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8180 -4.2311 1.6066 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0891 -4.2271 2.8874 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4071 -4.7496 1.1891 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9831 -6.0946 1.3632 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4143 -6.3723 -0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8273 -5.0152 -0.5947 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4918 -4.0726 0.4873 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5388 -3.8007 1.5015 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0160 -3.2189 2.5504 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9019 -4.0296 1.5592 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4191 -4.6650 2.7919 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9328 -3.6984 0.5960 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9231 -4.8366 0.5965 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2768 -6.1160 0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0781 -4.6300 -0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6309 -2.4362 1.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3673 -2.0483 2.2634 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5476 -1.6851 0.3239 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.8631 -1.1849 0.6623 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6915 -1.2069 -0.6058 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6584 -1.0499 -1.6681 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3022 -1.2491 -1.0412 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4568 -0.0230 -1.1292 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1984 -0.2632 -1.1741 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0171 1.1985 -1.1569 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4693 2.0986 -0.2211 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9021 2.5576 -0.4374 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1280 3.2316 -1.7503 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6019 3.3604 -0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9760 3.6914 1.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6420 5.1553 1.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2221 5.3924 0.5544 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9785 4.6112 -0.5657 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0807 6.8781 0.2070 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7383 7.6061 1.4607 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0922 7.0597 -0.8806 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1614 8.1301 -1.5356 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1739 6.1227 -1.1449 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0800 5.6199 -0.4633 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3102 6.3668 0.7874 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0756 5.5909 -1.4507 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8990 6.8377 -1.4544 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0041 4.4135 -1.1427 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4128 4.8100 -1.1569 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3753 4.1858 -1.8195 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7673 4.7717 -1.7014 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1653 3.0135 -2.6285 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4743 3.1032 -4.0167 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4908 2.2555 -4.5443 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7165 1.8490 -2.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3408 1.4739 -0.8594 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0634 1.3011 -0.6070 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2024 1.2574 0.2612 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9472 2.0722 1.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2619 2.2333 1.6288 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0093 2.1763 -0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0923 0.6568 0.8416 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8820 2.7711 0.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1165 1.3702 2.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3336 -0.1802 0.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7179 2.1354 -1.5942 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2119 0.4153 -1.9980 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9309 0.8615 -1.7036 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1242 -0.5529 -0.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4995 -2.0276 3.9241 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5049 -3.2761 3.1011 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0546 -1.6128 3.1915 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3479 -2.2757 0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6540 -2.3280 -0.6206 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2433 -4.9890 -0.6101 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2660 -3.6559 -1.8883 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7663 -4.6255 -1.4867 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0158 -3.0896 1.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1381 -4.2109 -0.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1606 -4.6558 1.3251 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2567 -6.3847 2.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8647 -6.1781 0.8362 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5317 -6.4112 0.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1322 -2.5872 1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7079 -3.3583 -1.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9497 -3.0946 -1.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3139 -5.9970 -2.9001 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6509 -4.3277 -2.8958 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4599 -4.6458 -2.9933 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8438 -6.0767 2.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3117 -6.8751 1.6548 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5195 -6.7089 -0.6759 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1591 -7.1530 -0.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8620 -4.9984 -0.9801 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2025 -4.7323 -1.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1108 -3.0806 0.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5285 -5.7365 2.7200 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3664 -4.2161 3.1249 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7221 -4.4881 3.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5923 -3.5199 -0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.0301 3.1178 1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6865 3.4179 1.8132 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.8517 5.5597 2.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2980 5.0710 -1.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1069 7.2265 -0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5174 6.9132 2.3117 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8492 8.2374 1.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5501 8.3150 1.7518 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2574 4.5582 -0.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3060 6.0350 1.6660 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3598 6.0388 1.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3184 7.4463 0.6319 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6702 5.4852 -2.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7839 6.6362 -2.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3744 7.6891 -1.9818 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2822 7.1443 -0.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7503 4.0129 -0.1448 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7618 3.6376 -1.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6815 5.6943 -0.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3101 4.6274 -2.6561 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2899 4.3515 -0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6984 5.8655 -1.5152 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6336 2.4248 -5.6280 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1212 1.2146 -4.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4230 2.3144 -3.9761 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5887 1.0769 -3.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3246 1.4345 2.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8568 2.3689 1.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3603 2.9729 1.3014 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
3 5 1 0
5 6 1 0
6 7 2 0
6 8 1 0
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8 10 1 0
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11 13 1 0
10 14 1 0
14 15 2 0
14 16 1 0
16 17 1 0
16 18 1 0
18 19 1 0
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20 21 1 0
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22 23 2 0
22 24 1 0
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31 32 1 0
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40124 1 0
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70165 1 0
71166 1 0
75167 1 0
75168 1 0
75169 1 0
M END
PDB for NP0003131 (Lyngbyastatin 2)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 8.768 1.728 0.778 0.00 0.00 C+0 HETATM 2 C UNK 0 7.249 1.729 1.020 0.00 0.00 C+0 HETATM 3 C UNK 0 6.654 0.766 0.067 0.00 0.00 C+0 HETATM 4 C UNK 0 6.883 1.072 -1.390 0.00 0.00 C+0 HETATM 5 C UNK 0 5.267 0.285 0.349 0.00 0.00 C+0 HETATM 6 C UNK 0 5.313 -0.409 1.653 0.00 0.00 C+0 HETATM 7 O UNK 0 5.186 0.242 2.706 0.00 0.00 O+0 HETATM 8 N UNK 0 5.502 -1.837 1.826 0.00 0.00 N+0 HETATM 9 C UNK 0 6.151 -2.265 3.046 0.00 0.00 C+0 HETATM 10 C UNK 0 5.075 -2.797 0.848 0.00 0.00 C+0 HETATM 11 C UNK 0 6.247 -3.168 -0.025 0.00 0.00 C+0 HETATM 12 C UNK 0 5.813 -4.194 -1.091 0.00 0.00 C+0 HETATM 13 C UNK 0 7.401 -3.793 0.687 0.00 0.00 C+0 HETATM 14 C UNK 0 4.410 -3.986 1.419 0.00 0.00 C+0 HETATM 15 O UNK 0 5.049 -4.671 2.301 0.00 0.00 O+0 HETATM 16 N UNK 0 3.132 -4.468 1.102 0.00 0.00 N+0 HETATM 17 C UNK 0 2.913 -5.925 1.046 0.00 0.00 C+0 HETATM 18 C UNK 0 1.938 -3.650 0.824 0.00 0.00 C+0 HETATM 19 C UNK 0 1.771 -3.700 -0.658 0.00 0.00 C+0 HETATM 20 O UNK 0 1.582 -5.011 -1.155 0.00 0.00 O+0 HETATM 21 C UNK 0 1.470 -4.977 -2.547 0.00 0.00 C+0 HETATM 22 C UNK 0 0.818 -4.231 1.607 0.00 0.00 C+0 HETATM 23 O UNK 0 1.089 -4.227 2.887 0.00 0.00 O+0 HETATM 24 N UNK 0 -0.407 -4.750 1.189 0.00 0.00 N+0 HETATM 25 C UNK 0 -0.983 -6.095 1.363 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.414 -6.372 -0.089 0.00 0.00 C+0 HETATM 27 C UNK 0 -1.827 -5.015 -0.595 0.00 0.00 C+0 HETATM 28 C UNK 0 -1.492 -4.073 0.487 0.00 0.00 C+0 HETATM 29 C UNK 0 -2.539 -3.801 1.502 0.00 0.00 C+0 HETATM 30 O UNK 0 -2.016 -3.219 2.550 0.00 0.00 O+0 HETATM 31 N UNK 0 -3.902 -4.030 1.559 0.00 0.00 N+0 HETATM 32 C UNK 0 -4.419 -4.665 2.792 0.00 0.00 C+0 HETATM 33 C UNK 0 -4.933 -3.698 0.596 0.00 0.00 C+0 HETATM 34 C UNK 0 -5.923 -4.837 0.597 0.00 0.00 C+0 HETATM 35 C UNK 0 -5.277 -6.116 0.210 0.00 0.00 C+0 HETATM 36 C UNK 0 -7.078 -4.630 -0.354 0.00 0.00 C+0 HETATM 37 C UNK 0 -5.631 -2.436 1.093 0.00 0.00 C+0 HETATM 38 O UNK 0 -5.367 -2.048 2.263 0.00 0.00 O+0 HETATM 39 N UNK 0 -6.548 -1.685 0.324 0.00 0.00 N+0 HETATM 40 C UNK 0 -7.863 -1.185 0.662 0.00 0.00 C+0 HETATM 41 C UNK 0 -8.691 -1.207 -0.606 0.00 0.00 C+0 HETATM 42 C UNK 0 -7.658 -1.050 -1.668 0.00 0.00 C+0 HETATM 43 C UNK 0 -6.302 -1.249 -1.041 0.00 0.00 C+0 HETATM 44 C UNK 0 -5.457 -0.023 -1.129 0.00 0.00 C+0 HETATM 45 O UNK 0 -4.198 -0.263 -1.174 0.00 0.00 O+0 HETATM 46 O UNK 0 -6.017 1.198 -1.157 0.00 0.00 O+0 HETATM 47 C UNK 0 -6.469 2.099 -0.221 0.00 0.00 C+0 HETATM 48 C UNK 0 -7.902 2.558 -0.437 0.00 0.00 C+0 HETATM 49 C UNK 0 -8.128 3.232 -1.750 0.00 0.00 C+0 HETATM 50 C UNK 0 -5.602 3.360 -0.349 0.00 0.00 C+0 HETATM 51 C UNK 0 -4.976 3.691 1.002 0.00 0.00 C+0 HETATM 52 C UNK 0 -4.642 5.155 1.005 0.00 0.00 C+0 HETATM 53 C UNK 0 -3.222 5.392 0.554 0.00 0.00 C+0 HETATM 54 O UNK 0 -2.978 4.611 -0.566 0.00 0.00 O+0 HETATM 55 C UNK 0 -3.081 6.878 0.207 0.00 0.00 C+0 HETATM 56 C UNK 0 -2.738 7.606 1.461 0.00 0.00 C+0 HETATM 57 C UNK 0 -2.092 7.060 -0.881 0.00 0.00 C+0 HETATM 58 O UNK 0 -2.161 8.130 -1.536 0.00 0.00 O+0 HETATM 59 O UNK 0 -1.174 6.123 -1.145 0.00 0.00 O+0 HETATM 60 C UNK 0 -0.080 5.620 -0.463 0.00 0.00 C+0 HETATM 61 C UNK 0 0.310 6.367 0.787 0.00 0.00 C+0 HETATM 62 C UNK 0 1.076 5.591 -1.451 0.00 0.00 C+0 HETATM 63 C UNK 0 1.899 6.838 -1.454 0.00 0.00 C+0 HETATM 64 C UNK 0 2.004 4.414 -1.143 0.00 0.00 C+0 HETATM 65 C UNK 0 3.413 4.810 -1.157 0.00 0.00 C+0 HETATM 66 C UNK 0 4.375 4.186 -1.819 0.00 0.00 C+0 HETATM 67 C UNK 0 5.767 4.772 -1.701 0.00 0.00 C+0 HETATM 68 C UNK 0 4.165 3.014 -2.628 0.00 0.00 C+0 HETATM 69 O UNK 0 4.474 3.103 -4.017 0.00 0.00 O+0 HETATM 70 C UNK 0 5.491 2.256 -4.544 0.00 0.00 C+0 HETATM 71 C UNK 0 3.716 1.849 -2.212 0.00 0.00 C+0 HETATM 72 C UNK 0 3.341 1.474 -0.859 0.00 0.00 C+0 HETATM 73 O UNK 0 2.063 1.301 -0.607 0.00 0.00 O+0 HETATM 74 N UNK 0 4.202 1.257 0.261 0.00 0.00 N+0 HETATM 75 C UNK 0 3.947 2.072 1.443 0.00 0.00 C+0 HETATM 76 H UNK 0 9.262 2.233 1.629 0.00 0.00 H+0 HETATM 77 H UNK 0 9.009 2.176 -0.194 0.00 0.00 H+0 HETATM 78 H UNK 0 9.092 0.657 0.842 0.00 0.00 H+0 HETATM 79 H UNK 0 6.882 2.771 0.847 0.00 0.00 H+0 HETATM 80 H UNK 0 7.117 1.370 2.037 0.00 0.00 H+0 HETATM 81 H UNK 0 7.334 -0.180 0.209 0.00 0.00 H+0 HETATM 82 H UNK 0 6.718 2.135 -1.594 0.00 0.00 H+0 HETATM 83 H UNK 0 6.212 0.415 -1.998 0.00 0.00 H+0 HETATM 84 H UNK 0 7.931 0.862 -1.704 0.00 0.00 H+0 HETATM 85 H UNK 0 5.124 -0.553 -0.408 0.00 0.00 H+0 HETATM 86 H UNK 0 5.500 -2.028 3.924 0.00 0.00 H+0 HETATM 87 H UNK 0 6.505 -3.276 3.101 0.00 0.00 H+0 HETATM 88 H UNK 0 7.055 -1.613 3.192 0.00 0.00 H+0 HETATM 89 H UNK 0 4.348 -2.276 0.142 0.00 0.00 H+0 HETATM 90 H UNK 0 6.654 -2.328 -0.621 0.00 0.00 H+0 HETATM 91 H UNK 0 5.243 -4.989 -0.610 0.00 0.00 H+0 HETATM 92 H UNK 0 5.266 -3.656 -1.888 0.00 0.00 H+0 HETATM 93 H UNK 0 6.766 -4.625 -1.487 0.00 0.00 H+0 HETATM 94 H UNK 0 8.016 -3.090 1.283 0.00 0.00 H+0 HETATM 95 H UNK 0 8.138 -4.211 -0.070 0.00 0.00 H+0 HETATM 96 H UNK 0 7.161 -4.656 1.325 0.00 0.00 H+0 HETATM 97 H UNK 0 3.257 -6.385 2.022 0.00 0.00 H+0 HETATM 98 H UNK 0 1.865 -6.178 0.836 0.00 0.00 H+0 HETATM 99 H UNK 0 3.532 -6.411 0.265 0.00 0.00 H+0 HETATM 100 H UNK 0 2.132 -2.587 1.091 0.00 0.00 H+0 HETATM 101 H UNK 0 2.708 -3.358 -1.182 0.00 0.00 H+0 HETATM 102 H UNK 0 0.950 -3.095 -1.071 0.00 0.00 H+0 HETATM 103 H UNK 0 1.314 -5.997 -2.900 0.00 0.00 H+0 HETATM 104 H UNK 0 0.651 -4.328 -2.896 0.00 0.00 H+0 HETATM 105 H UNK 0 2.460 -4.646 -2.993 0.00 0.00 H+0 HETATM 106 H UNK 0 -1.844 -6.077 2.036 0.00 0.00 H+0 HETATM 107 H UNK 0 -0.312 -6.875 1.655 0.00 0.00 H+0 HETATM 108 H UNK 0 -0.520 -6.709 -0.676 0.00 0.00 H+0 HETATM 109 H UNK 0 -2.159 -7.153 -0.153 0.00 0.00 H+0 HETATM 110 H UNK 0 -2.862 -4.998 -0.980 0.00 0.00 H+0 HETATM 111 H UNK 0 -1.202 -4.732 -1.481 0.00 0.00 H+0 HETATM 112 H UNK 0 -1.111 -3.081 0.097 0.00 0.00 H+0 HETATM 113 H UNK 0 -4.529 -5.737 2.720 0.00 0.00 H+0 HETATM 114 H UNK 0 -5.366 -4.216 3.125 0.00 0.00 H+0 HETATM 115 H UNK 0 -3.722 -4.488 3.661 0.00 0.00 H+0 HETATM 116 H UNK 0 -4.592 -3.520 -0.418 0.00 0.00 H+0 HETATM 117 H UNK 0 -6.396 -5.000 1.589 0.00 0.00 H+0 HETATM 118 H UNK 0 -5.334 -6.197 -0.916 0.00 0.00 H+0 HETATM 119 H UNK 0 -5.902 -6.999 0.552 0.00 0.00 H+0 HETATM 120 H UNK 0 -4.234 -6.243 0.461 0.00 0.00 H+0 HETATM 121 H UNK 0 -7.882 -4.030 0.069 0.00 0.00 H+0 HETATM 122 H UNK 0 -6.674 -4.287 -1.323 0.00 0.00 H+0 HETATM 123 H UNK 0 -7.518 -5.648 -0.578 0.00 0.00 H+0 HETATM 124 H UNK 0 -7.778 -0.163 1.082 0.00 0.00 H+0 HETATM 125 H UNK 0 -8.430 -1.760 1.394 0.00 0.00 H+0 HETATM 126 H UNK 0 -9.217 -2.190 -0.698 0.00 0.00 H+0 HETATM 127 H UNK 0 -9.490 -0.452 -0.596 0.00 0.00 H+0 HETATM 128 H UNK 0 -7.765 -0.006 -2.084 0.00 0.00 H+0 HETATM 129 H UNK 0 -7.879 -1.746 -2.503 0.00 0.00 H+0 HETATM 130 H UNK 0 -5.833 -2.082 -1.644 0.00 0.00 H+0 HETATM 131 H UNK 0 -6.425 1.770 0.848 0.00 0.00 H+0 HETATM 132 H UNK 0 -8.080 3.317 0.382 0.00 0.00 H+0 HETATM 133 H UNK 0 -8.629 1.749 -0.229 0.00 0.00 H+0 HETATM 134 H UNK 0 -7.158 3.387 -2.257 0.00 0.00 H+0 HETATM 135 H UNK 0 -8.795 2.550 -2.357 0.00 0.00 H+0 HETATM 136 H UNK 0 -8.648 4.200 -1.598 0.00 0.00 H+0 HETATM 137 H UNK 0 -6.169 4.228 -0.686 0.00 0.00 H+0 HETATM 138 H UNK 0 -4.760 3.201 -1.053 0.00 0.00 H+0 HETATM 139 H UNK 0 -4.030 3.118 1.076 0.00 0.00 H+0 HETATM 140 H UNK 0 -5.686 3.418 1.813 0.00 0.00 H+0 HETATM 141 H UNK 0 -5.305 5.736 0.309 0.00 0.00 H+0 HETATM 142 H UNK 0 -4.852 5.560 2.009 0.00 0.00 H+0 HETATM 143 H UNK 0 -2.554 5.128 1.404 0.00 0.00 H+0 HETATM 144 H UNK 0 -3.298 5.071 -1.362 0.00 0.00 H+0 HETATM 145 H UNK 0 -4.107 7.226 -0.114 0.00 0.00 H+0 HETATM 146 H UNK 0 -2.517 6.913 2.312 0.00 0.00 H+0 HETATM 147 H UNK 0 -1.849 8.237 1.271 0.00 0.00 H+0 HETATM 148 H UNK 0 -3.550 8.315 1.752 0.00 0.00 H+0 HETATM 149 H UNK 0 -0.257 4.558 -0.144 0.00 0.00 H+0 HETATM 150 H UNK 0 -0.306 6.035 1.666 0.00 0.00 H+0 HETATM 151 H UNK 0 1.360 6.039 1.054 0.00 0.00 H+0 HETATM 152 H UNK 0 0.318 7.446 0.632 0.00 0.00 H+0 HETATM 153 H UNK 0 0.670 5.485 -2.501 0.00 0.00 H+0 HETATM 154 H UNK 0 2.784 6.636 -2.111 0.00 0.00 H+0 HETATM 155 H UNK 0 1.374 7.689 -1.982 0.00 0.00 H+0 HETATM 156 H UNK 0 2.282 7.144 -0.475 0.00 0.00 H+0 HETATM 157 H UNK 0 1.750 4.013 -0.145 0.00 0.00 H+0 HETATM 158 H UNK 0 1.762 3.638 -1.903 0.00 0.00 H+0 HETATM 159 H UNK 0 3.682 5.694 -0.560 0.00 0.00 H+0 HETATM 160 H UNK 0 6.310 4.627 -2.656 0.00 0.00 H+0 HETATM 161 H UNK 0 6.290 4.351 -0.823 0.00 0.00 H+0 HETATM 162 H UNK 0 5.698 5.865 -1.515 0.00 0.00 H+0 HETATM 163 H UNK 0 5.634 2.425 -5.628 0.00 0.00 H+0 HETATM 164 H UNK 0 5.121 1.215 -4.425 0.00 0.00 H+0 HETATM 165 H UNK 0 6.423 2.314 -3.976 0.00 0.00 H+0 HETATM 166 H UNK 0 3.589 1.077 -3.012 0.00 0.00 H+0 HETATM 167 H UNK 0 3.325 1.435 2.144 0.00 0.00 H+0 HETATM 168 H UNK 0 4.857 2.369 1.986 0.00 0.00 H+0 HETATM 169 H UNK 0 3.360 2.973 1.301 0.00 0.00 H+0 CONECT 1 2 76 77 78 CONECT 2 1 3 79 80 CONECT 3 2 4 5 81 CONECT 4 3 82 83 84 CONECT 5 3 6 74 85 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 10 CONECT 9 8 86 87 88 CONECT 10 8 11 14 89 CONECT 11 10 12 13 90 CONECT 12 11 91 92 93 CONECT 13 11 94 95 96 CONECT 14 10 15 16 CONECT 15 14 CONECT 16 14 17 18 CONECT 17 16 97 98 99 CONECT 18 16 19 22 100 CONECT 19 18 20 101 102 CONECT 20 19 21 CONECT 21 20 103 104 105 CONECT 22 18 23 24 CONECT 23 22 CONECT 24 22 25 28 CONECT 25 24 26 106 107 CONECT 26 25 27 108 109 CONECT 27 26 28 110 111 CONECT 28 27 29 24 112 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 33 CONECT 32 31 113 114 115 CONECT 33 31 34 37 116 CONECT 34 33 35 36 117 CONECT 35 34 118 119 120 CONECT 36 34 121 122 123 CONECT 37 33 38 39 CONECT 38 37 CONECT 39 37 40 43 CONECT 40 39 41 124 125 CONECT 41 40 42 126 127 CONECT 42 41 43 128 129 CONECT 43 42 44 39 130 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 47 CONECT 47 46 48 50 131 CONECT 48 47 49 132 133 CONECT 49 48 134 135 136 CONECT 50 47 51 137 138 CONECT 51 50 52 139 140 CONECT 52 51 53 141 142 CONECT 53 52 54 55 143 CONECT 54 53 144 CONECT 55 53 56 57 145 CONECT 56 55 146 147 148 CONECT 57 55 58 59 CONECT 58 57 CONECT 59 57 60 CONECT 60 59 61 62 149 CONECT 61 60 150 151 152 CONECT 62 60 63 64 153 CONECT 63 62 154 155 156 CONECT 64 62 65 157 158 CONECT 65 64 66 159 CONECT 66 65 67 68 CONECT 67 66 160 161 162 CONECT 68 66 69 71 CONECT 69 68 70 CONECT 70 69 163 164 165 CONECT 71 68 72 166 CONECT 72 71 73 74 CONECT 73 72 CONECT 74 72 75 5 CONECT 75 74 167 168 169 CONECT 76 1 CONECT 77 1 CONECT 78 1 CONECT 79 2 CONECT 80 2 CONECT 81 3 CONECT 82 4 CONECT 83 4 CONECT 84 4 CONECT 85 5 CONECT 86 9 CONECT 87 9 CONECT 88 9 CONECT 89 10 CONECT 90 11 CONECT 91 12 CONECT 92 12 CONECT 93 12 CONECT 94 13 CONECT 95 13 CONECT 96 13 CONECT 97 17 CONECT 98 17 CONECT 99 17 CONECT 100 18 CONECT 101 19 CONECT 102 19 CONECT 103 21 CONECT 104 21 CONECT 105 21 CONECT 106 25 CONECT 107 25 CONECT 108 26 CONECT 109 26 CONECT 110 27 CONECT 111 27 CONECT 112 28 CONECT 113 32 CONECT 114 32 CONECT 115 32 CONECT 116 33 CONECT 117 34 CONECT 118 35 CONECT 119 35 CONECT 120 35 CONECT 121 36 CONECT 122 36 CONECT 123 36 CONECT 124 40 CONECT 125 40 CONECT 126 41 CONECT 127 41 CONECT 128 42 CONECT 129 42 CONECT 130 43 CONECT 131 47 CONECT 132 48 CONECT 133 48 CONECT 134 49 CONECT 135 49 CONECT 136 49 CONECT 137 50 CONECT 138 50 CONECT 139 51 CONECT 140 51 CONECT 141 52 CONECT 142 52 CONECT 143 53 CONECT 144 54 CONECT 145 55 CONECT 146 56 CONECT 147 56 CONECT 148 56 CONECT 149 60 CONECT 150 61 CONECT 151 61 CONECT 152 61 CONECT 153 62 CONECT 154 63 CONECT 155 63 CONECT 156 63 CONECT 157 64 CONECT 158 64 CONECT 159 65 CONECT 160 67 CONECT 161 67 CONECT 162 67 CONECT 163 70 CONECT 164 70 CONECT 165 70 CONECT 166 71 CONECT 167 75 CONECT 168 75 CONECT 169 75 MASTER 0 0 0 0 0 0 0 0 169 0 342 0 END SMILES for NP0003131 (Lyngbyastatin 2)[H]O[C@]1([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N(C(=O)[C@@]3([H])N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)\C([H])=C(\OC([H])([H])[H])/C(=C([H])\C([H])([H])[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)[C@]1([H])C([H])([H])[H])C([H])([H])[H])/C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])OC([H])([H])[H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C([H])([H])[H] INCHI for NP0003131 (Lyngbyastatin 2)InChI=1S/C56H94N6O13/c1-18-35(7)49-53(68)60(15)47(33(3)4)52(67)57(12)43(32-72-16)51(66)61-29-21-24-41(61)50(65)59(14)48(34(5)6)54(69)62-30-22-25-42(62)56(71)75-40(19-2)23-20-26-44(63)38(10)55(70)74-39(11)36(8)27-28-37(9)45(73-17)31-46(64)58(49)13/h28,31,33-36,38-44,47-49,63H,18-27,29-30,32H2,1-17H3/b37-28-,45-31+/t35-,36-,38+,39+,40+,41-,42-,43-,44+,47-,48-,49-/m0/s1 3D Structure for NP0003131 (Lyngbyastatin 2) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C56H94N6O13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1059.3970 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1058.68789 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3S,6S,12S,15S,18S,21E,23Z,26S,27R,30R,31R,35R,38S)-18-[(2S)-butan-2-yl]-35-ethyl-31-hydroxy-22-methoxy-12-(methoxymethyl)-4,13,16,19,23,26,27,30-octamethyl-3,15-bis(propan-2-yl)-28,36-dioxa-1,4,10,13,16,19-hexaazatricyclo[36.3.0.0^{6,10}]hentetraconta-21,23-dien-2,5,11,14,17,20,29,37-octone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3S,6S,12S,15S,18S,21E,23Z,26S,27R,30R,31R,35R,38S)-18-[(2S)-butan-2-yl]-35-ethyl-31-hydroxy-3,15-diisopropyl-22-methoxy-12-(methoxymethyl)-4,13,16,19,23,26,27,30-octamethyl-28,36-dioxa-1,4,10,13,16,19-hexaazatricyclo[36.3.0.0^{6,10}]hentetraconta-21,23-dien-2,5,11,14,17,20,29,37-octone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@@H]1N(C)C(=O)\C=C(\OC)/C(/C)=C\C[C@H](C)[C@@H](C)OC(=O)[C@H](C)[C@H](O)CCC[C@@H](CC)OC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](COC)N(C)C(=O)[C@H](C(C)C)N(C)C1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C56H94N6O13/c1-18-35(7)49-53(68)60(15)47(33(3)4)52(67)57(12)43(32-72-16)51(66)61-29-21-24-41(61)50(65)59(14)48(34(5)6)54(69)62-30-22-25-42(62)56(71)75-40(19-2)23-20-26-44(63)38(10)55(70)74-39(11)36(8)27-28-37(9)45(73-17)31-46(64)58(49)13/h28,31,33-36,38-44,47-49,63H,18-27,29-30,32H2,1-17H3/b37-28-,45-31+/t35-,36-,38+,39+,40+,41-,42-,43-,44+,47-,48-,49-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | VXNKUFHPWIHJDR-MIALIHEOSA-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 | NPA019446 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 8278141 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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