Showing NP-Card for 11',12'-dehydroelaiophylin (NP0042977)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-21 00:30:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:18:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0042977 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 11',12'-dehydroelaiophylin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 11',12'-dehydroelaiophylin is found in Streptomyces sp. 7.145. It was first documented in 2013 (Wu, C., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0042977 (11',12'-dehydroelaiophylin)
Mrv1652306212102303D
157161 0 0 0 0 999 V2000
7.5407 1.0618 -1.8596 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0449 0.7413 -0.4557 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5115 0.8721 -0.3222 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9341 -0.3031 0.4961 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9451 -1.4876 -0.3143 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2802 -2.6620 0.4285 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6237 -3.8823 -0.2069 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2580 -4.2256 -1.5465 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7642 -5.4895 -2.0133 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7788 -4.3404 -1.4052 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0796 -5.5263 -0.6518 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3407 -3.0880 -0.7178 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8323 -3.2143 -0.4299 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6909 -2.8166 0.5352 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5099 -0.0324 0.8876 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9503 1.1884 0.8315 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4901 1.5151 1.1530 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5198 0.3648 0.8544 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3611 2.0443 2.6160 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6025 0.9572 3.5141 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0042 2.7113 2.9747 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2836 3.8937 2.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0649 3.1890 4.4720 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2336 4.0423 4.6471 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0365 5.3119 5.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0458 5.8457 5.2631 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3044 6.0191 5.3631 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5699 5.7668 4.9902 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0346 4.7277 4.1066 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3283 4.4190 3.9175 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7423 3.2886 2.9869 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8262 3.7957 2.0368 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1615 2.0166 3.7895 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2873 0.6782 2.9893 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6335 0.5678 2.2694 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0866 0.4267 2.0357 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8589 0.4259 2.7777 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1235 -0.8818 1.1882 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1285 -2.1338 2.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9344 -0.8954 0.1722 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6932 -0.9303 0.8847 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8881 -2.1344 -0.7270 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0052 -1.8054 -1.9292 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7380 -2.9741 -2.7194 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6361 -3.7323 -2.2069 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4224 -4.9301 -3.1288 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2109 -5.7461 -2.6971 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5024 -6.4883 -1.5044 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0189 -4.8596 -2.4366 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0518 -5.6276 -1.8087 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6796 -3.6012 -1.6195 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5145 -3.8092 -0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4515 -2.9386 -2.1875 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7413 -0.7781 -2.8049 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7610 -0.1787 -3.8400 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4601 0.6165 -4.9357 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4027 0.3082 -1.9256 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9292 0.2459 -1.9656 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9240 0.3199 -0.5803 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1268 1.7944 4.7949 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5460 1.7046 6.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7068 1.6165 6.4542 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4368 1.8646 7.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1331 1.5778 6.9109 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5029 0.8898 5.8158 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2801 1.0825 5.2962 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1592 2.0751 5.5720 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1422 2.7002 6.9736 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6576 2.3045 0.4343 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0877 2.1792 0.3764 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5825 3.4385 -0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2828 2.0806 -2.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1098 0.3698 -2.5905 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6299 0.9623 -1.9052 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5535 1.3903 0.2669 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3707 -0.2734 -0.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0581 0.8336 -1.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5331 -0.4453 1.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8823 -2.5787 1.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7114 -4.7445 0.4663 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5553 -3.7021 -0.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0066 -3.4646 -2.2941 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7806 -5.4543 -1.9917 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2382 -4.4789 -2.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4586 -6.1978 -1.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1916 -2.2272 -1.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0325 -4.0038 0.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3972 -3.4260 -1.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2133 -2.2841 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9242 -0.8860 1.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2244 2.3201 0.4578 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5150 0.7168 0.9029 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6235 -0.4633 1.5628 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6776 -0.0310 -0.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1495 2.7865 2.7999 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5151 0.6562 3.3594 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8150 1.9913 2.8192 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3635 3.5683 0.9866 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5087 4.6465 2.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2360 4.3814 2.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8507 3.7640 4.6630 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1292 6.8854 5.9973 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3409 6.4326 5.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2862 4.1549 3.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1142 4.9461 4.4535 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8608 3.0561 2.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9360 3.1335 1.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7960 3.8755 2.5395 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5735 4.7854 1.6385 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1198 2.2290 4.2803 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2671 -0.1136 3.7509 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4526 0.9288 2.8997 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8563 -0.4772 2.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6482 1.1246 1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0363 1.2627 1.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8863 1.1570 3.4275 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0537 -0.8777 0.6110 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2198 -2.2095 2.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2089 -3.0442 1.4754 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9859 -2.1338 2.7569 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8248 -0.3597 1.6712 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4947 -2.9982 -0.1803 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8860 -2.4267 -1.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0604 -1.3590 -1.5938 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8949 -4.0757 -1.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2628 -4.5686 -4.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3285 -5.5469 -3.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0386 -6.4913 -3.4613 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2047 -7.1277 -1.7260 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3999 -4.5295 -3.4112 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5705 -6.2435 -1.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5222 -2.9070 -1.7314 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2330 -2.8655 0.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4397 -4.1656 0.3478 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2707 -4.5285 0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5137 -1.3024 -3.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1945 -0.9843 -4.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0281 0.4627 -3.3353 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1881 -0.0060 -5.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9820 1.4909 -4.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7261 0.9720 -5.6660 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1390 1.2990 -2.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3614 0.9840 -1.2814 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2986 0.4493 -2.9759 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3093 -0.7335 -1.6636 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7750 2.2979 7.9803 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4936 1.8160 7.7559 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1047 0.0973 5.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0231 0.4040 4.4772 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7627 1.4858 5.5469 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1462 1.9246 7.7473 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9863 3.3721 7.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7725 3.2879 7.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4642 2.1974 1.4085 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1676 4.3320 0.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6721 3.5217 -0.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2444 3.4595 -1.3717 H 0 0 0 0 0 0 0 0 0 0 0 0
21 22 1 0 0 0 0
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17 18 1 0 0 0 0
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21 23 1 0 0 0 0
63 64 2 0 0 0 0
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29 30 2 0 0 0 0
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10 11 1 0 0 0 0
65 66 2 0 0 0 0
8 9 1 0 0 0 0
3 2 1 0 0 0 0
45 46 1 0 0 0 0
53 51 1 0 0 0 0
51 49 1 0 0 0 0
49 47 1 0 0 0 0
47 46 1 0 0 0 0
27 28 2 0 0 0 0
51 52 1 0 0 0 0
49 50 1 0 0 0 0
28 29 1 0 0 0 0
47 48 1 0 0 0 0
67 68 1 0 0 0 0
54 55 1 0 0 0 0
2 1 1 0 0 0 0
55 56 1 0 0 0 0
33 60 1 0 0 0 0
45 44 1 0 0 0 0
6 5 1 0 0 0 0
65148 1 0 0 0 0
66149 1 0 0 0 0
67150 1 1 0 0 0
21 97 1 1 0 0 0
19 95 1 1 0 0 0
17 91 1 6 0 0 0
15 90 1 0 0 0 0
70154 1 1 0 0 0
3 77 1 6 0 0 0
4 78 1 1 0 0 0
71155 1 0 0 0 0
71156 1 0 0 0 0
71157 1 0 0 0 0
6 79 1 1 0 0 0
2 75 1 0 0 0 0
2 76 1 0 0 0 0
1 72 1 0 0 0 0
1 73 1 0 0 0 0
1 74 1 0 0 0 0
68151 1 0 0 0 0
68152 1 0 0 0 0
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20 96 1 0 0 0 0
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56141 1 0 0 0 0
M END
3D MOL for NP0042977 (11',12'-dehydroelaiophylin)
RDKit 3D
157161 0 0 0 0 0 0 0 0999 V2000
7.5407 1.0618 -1.8596 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0449 0.7413 -0.4557 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5115 0.8721 -0.3222 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9341 -0.3031 0.4961 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9451 -1.4876 -0.3143 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2802 -2.6620 0.4285 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6237 -3.8823 -0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2580 -4.2256 -1.5465 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7642 -5.4895 -2.0133 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7788 -4.3404 -1.4052 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0796 -5.5263 -0.6518 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3407 -3.0880 -0.7178 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8323 -3.2143 -0.4299 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6909 -2.8166 0.5352 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5099 -0.0324 0.8876 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9503 1.1884 0.8315 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4901 1.5151 1.1530 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5198 0.3648 0.8544 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3611 2.0443 2.6160 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6025 0.9572 3.5141 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0042 2.7113 2.9747 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2836 3.8937 2.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0649 3.1890 4.4720 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2336 4.0423 4.6471 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0365 5.3119 5.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0458 5.8457 5.2631 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3044 6.0191 5.3631 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5699 5.7668 4.9902 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0346 4.7277 4.1066 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3283 4.4190 3.9175 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7423 3.2886 2.9869 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8262 3.7957 2.0368 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1615 2.0166 3.7895 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2873 0.6782 2.9893 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6335 0.5678 2.2694 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0866 0.4267 2.0357 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8589 0.4259 2.7777 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1235 -0.8818 1.1882 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1285 -2.1338 2.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9344 -0.8954 0.1722 C 0 0 1 0 0 0 0 0 0 0 0 0
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-3.8881 -2.1344 -0.7270 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0052 -1.8054 -1.9292 C 0 0 1 0 0 0 0 0 0 0 0 0
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-1.4224 -4.9301 -3.1288 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2109 -5.7461 -2.6971 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5024 -6.4883 -1.5044 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0189 -4.8596 -2.4366 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0518 -5.6276 -1.8087 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6796 -3.6012 -1.6195 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5145 -3.8092 -0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4515 -2.9386 -2.1875 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7413 -0.7781 -2.8049 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7610 -0.1787 -3.8400 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0042977 (11',12'-dehydroelaiophylin)
Mrv1652306212102303D
157161 0 0 0 0 999 V2000
7.5407 1.0618 -1.8596 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0449 0.7413 -0.4557 C 0 0 2 0 0 0 0 0 0 0 0 0
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5.2802 -2.6620 0.4285 C 0 0 1 0 0 0 0 0 0 0 0 0
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4.7642 -5.4895 -2.0133 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7788 -4.3404 -1.4052 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.5099 -0.0324 0.8876 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9503 1.1884 0.8315 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4901 1.5151 1.1530 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.3611 2.0443 2.6160 C 0 0 2 0 0 0 0 0 0 0 0 0
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7.2828 2.0806 -2.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.9242 -0.8860 1.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.7725 3.2879 7.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4642 2.1974 1.4085 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1676 4.3320 0.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6721 3.5217 -0.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2444 3.4595 -1.3717 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 4 1 0 0 0 0
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42 40 1 0 0 0 0
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15 16 2 0 0 0 0
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8 10 1 0 0 0 0
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40 59 1 0 0 0 0
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57 54 1 0 0 0 0
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10 12 1 0 0 0 0
40 41 1 1 0 0 0
12 14 1 0 0 0 0
57 58 1 0 0 0 0
67 23 1 0 0 0 0
43 44 1 0 0 0 0
12 13 1 0 0 0 0
45 53 1 0 0 0 0
10 11 1 0 0 0 0
65 66 2 0 0 0 0
8 9 1 0 0 0 0
3 2 1 0 0 0 0
45 46 1 0 0 0 0
53 51 1 0 0 0 0
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27 28 2 0 0 0 0
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28 29 1 0 0 0 0
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67 68 1 0 0 0 0
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2 1 1 0 0 0 0
55 56 1 0 0 0 0
33 60 1 0 0 0 0
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65148 1 0 0 0 0
66149 1 0 0 0 0
67150 1 1 0 0 0
21 97 1 1 0 0 0
19 95 1 1 0 0 0
17 91 1 6 0 0 0
15 90 1 0 0 0 0
70154 1 1 0 0 0
3 77 1 6 0 0 0
4 78 1 1 0 0 0
71155 1 0 0 0 0
71156 1 0 0 0 0
71157 1 0 0 0 0
6 79 1 1 0 0 0
2 75 1 0 0 0 0
2 76 1 0 0 0 0
1 72 1 0 0 0 0
1 73 1 0 0 0 0
1 74 1 0 0 0 0
68151 1 0 0 0 0
68152 1 0 0 0 0
68153 1 0 0 0 0
20 96 1 0 0 0 0
23101 1 1 0 0 0
27102 1 0 0 0 0
7 80 1 0 0 0 0
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11 85 1 0 0 0 0
9 83 1 0 0 0 0
28103 1 0 0 0 0
29104 1 0 0 0 0
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22100 1 0 0 0 0
18 92 1 0 0 0 0
18 93 1 0 0 0 0
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63146 1 0 0 0 0
64147 1 0 0 0 0
30105 1 0 0 0 0
31106 1 6 0 0 0
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34111 1 1 0 0 0
32107 1 0 0 0 0
32108 1 0 0 0 0
32109 1 0 0 0 0
36115 1 6 0 0 0
38117 1 6 0 0 0
35112 1 0 0 0 0
35113 1 0 0 0 0
35114 1 0 0 0 0
37116 1 0 0 0 0
39118 1 0 0 0 0
39119 1 0 0 0 0
39120 1 0 0 0 0
42122 1 0 0 0 0
42123 1 0 0 0 0
57142 1 6 0 0 0
54136 1 6 0 0 0
43124 1 1 0 0 0
41121 1 0 0 0 0
58143 1 0 0 0 0
58144 1 0 0 0 0
58145 1 0 0 0 0
45125 1 1 0 0 0
51132 1 1 0 0 0
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47128 1 6 0 0 0
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46127 1 0 0 0 0
52133 1 0 0 0 0
52134 1 0 0 0 0
52135 1 0 0 0 0
50131 1 0 0 0 0
48129 1 0 0 0 0
55137 1 0 0 0 0
55138 1 0 0 0 0
56139 1 0 0 0 0
56140 1 0 0 0 0
56141 1 0 0 0 0
M END
> <DATABASE_ID>
NP0042977
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]([H])([C@@]([H])(C1=C([H])[C@@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C2([H])[H])[C@]([H])(C([H])([H])C([H])([H])[H])[C@]([H])(O1)C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]1([H])OC(=O)\C([H])=C(\[H])/C(/[H])=C([H])/[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)\C([H])=C(\[H])/C(/[H])=C([H])\[C@]1([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@]1(O[H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C2([H])[H])C1([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C54H86O17/c1-13-37-33(9)64-41(25-42(37)67-46-23-39(55)50(61)35(11)65-46)29(5)48(59)30(6)52-27(3)19-15-17-22-45(58)70-53(28(4)20-16-18-21-44(57)69-52)31(7)49(60)32(8)54(63)26-43(38(14-2)34(10)71-54)68-47-24-40(56)51(62)36(12)66-47/h15-22,25,27-40,42-43,46-53,55-56,59-63H,13-14,23-24,26H2,1-12H3/b19-15-,20-16+,21-18-,22-17-/t27-,28-,29+,30-,31-,32-,33+,34+,35-,36-,37+,38+,39-,40-,42+,43+,46-,47-,48-,49+,50+,51+,52-,53-,54+/m0/s1
> <INCHI_KEY>
OSJLHWZHXOEYPJ-GSPRLUMNSA-N
> <FORMULA>
C54H86O17
> <MOLECULAR_WEIGHT>
1007.265
> <EXACT_MASS>
1006.586501309
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_ATOM_COUNT>
157
> <JCHEM_AVERAGE_POLARIZABILITY>
111.16691391353852
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3Z,5Z,7S,8S,11Z,13E,15S,16S)-8-[(2S,3R,4S)-4-[(2R,3R,4S)-4-{[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-2-methyl-3,4-dihydro-2H-pyran-6-yl]-3-hydroxypentan-2-yl]-16-[(2S,3R,4S)-4-[(2R,4R,5R,6R)-4-{[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-ethyl-2-hydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione
> <ALOGPS_LOGP>
4.34
> <JCHEM_LOGP>
6.169265505000004
> <ALOGPS_LOGS>
-4.89
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.853767287231118
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.660098641940497
> <JCHEM_PKA_STRONGEST_BASIC>
-3.023505804423987
> <JCHEM_POLAR_SURFACE_AREA>
249.58999999999995
> <JCHEM_REFRACTIVITY>
266.67390000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.31e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3Z,5Z,7S,8S,11Z,13E,15S,16S)-16-[(2S,3R,4S)-4-[(2R,4R,5R,6R)-4-{[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-ethyl-2-hydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-8-[(2S,3R,4S)-4-[(4S,5R,6R)-4-{[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-ethyl-6-methyl-5,6-dihydro-4H-pyran-2-yl]-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0042977 (11',12'-dehydroelaiophylin)
RDKit 3D
157161 0 0 0 0 0 0 0 0999 V2000
7.5407 1.0618 -1.8596 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0449 0.7413 -0.4557 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5115 0.8721 -0.3222 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9341 -0.3031 0.4961 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9451 -1.4876 -0.3143 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2802 -2.6620 0.4285 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6237 -3.8823 -0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2580 -4.2256 -1.5465 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7642 -5.4895 -2.0133 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7788 -4.3404 -1.4052 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0796 -5.5263 -0.6518 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3407 -3.0880 -0.7178 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8323 -3.2143 -0.4299 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6909 -2.8166 0.5352 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5099 -0.0324 0.8876 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9503 1.1884 0.8315 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4901 1.5151 1.1530 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5198 0.3648 0.8544 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3611 2.0443 2.6160 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6025 0.9572 3.5141 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0042 2.7113 2.9747 C 0 0 2 0 0 0 0 0 0 0 0 0
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-6.1615 2.0166 3.7895 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2873 0.6782 2.9893 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.0189 -4.8596 -2.4366 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0518 -5.6276 -1.8087 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6796 -3.6012 -1.6195 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5145 -3.8092 -0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.7068 1.6165 6.4542 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1331 1.5778 6.9109 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2801 1.0825 5.2962 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1592 2.0751 5.5720 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1422 2.7002 6.9736 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6576 2.3045 0.4343 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0877 2.1792 0.3764 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5825 3.4385 -0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2828 2.0806 -2.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1098 0.3698 -2.5905 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6299 0.9623 -1.9052 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5535 1.3903 0.2669 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3707 -0.2734 -0.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0581 0.8336 -1.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5331 -0.4453 1.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8823 -2.5787 1.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7114 -4.7445 0.4663 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5553 -3.7021 -0.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0066 -3.4646 -2.2941 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7806 -5.4543 -1.9917 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2382 -4.4789 -2.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4586 -6.1978 -1.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1916 -2.2272 -1.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0325 -4.0038 0.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3972 -3.4260 -1.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2133 -2.2841 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9242 -0.8860 1.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2244 2.3201 0.4578 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5150 0.7168 0.9029 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6235 -0.4633 1.5628 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6776 -0.0310 -0.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1495 2.7865 2.7999 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5151 0.6562 3.3594 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8150 1.9913 2.8192 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3635 3.5683 0.9866 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5087 4.6465 2.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2360 4.3814 2.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8507 3.7640 4.6630 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1292 6.8854 5.9973 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3409 6.4326 5.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2862 4.1549 3.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.9360 3.1335 1.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.5735 4.7854 1.6385 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.0386 -6.4913 -3.4613 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3999 -4.5295 -3.4112 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5705 -6.2435 -1.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5222 -2.9070 -1.7314 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2330 -2.8655 0.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4397 -4.1656 0.3478 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.7725 3.2879 7.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4642 2.1974 1.4085 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1676 4.3320 0.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6721 3.5217 -0.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2444 3.4595 -1.3717 H 0 0 0 0 0 0 0 0 0 0 0 0
21 22 1 0
21 19 1 0
17 18 1 0
66 67 1 0
19 20 1 0
62 61 2 0
19 17 1 0
61 63 1 0
21 23 1 0
63 64 2 0
64 65 1 0
15 4 1 0
29 30 2 0
23 24 1 0
30 31 1 0
16 69 1 0
31 33 1 0
24 25 1 0
33 34 1 0
69 70 1 0
61 60 1 0
25 27 1 0
31 32 1 0
70 3 1 0
34 36 1 0
25 26 2 0
36 38 1 0
38 40 1 0
6 7 1 0
34 35 1 0
3 4 1 0
36 37 1 0
17 16 1 0
38 39 1 0
42 40 1 0
70 71 1 0
15 16 2 0
4 5 1 0
6 14 1 0
7 8 1 0
8 10 1 0
42 43 1 0
40 59 1 0
59 57 1 0
57 54 1 0
54 43 1 0
10 12 1 0
40 41 1 1
12 14 1 0
57 58 1 0
67 23 1 0
43 44 1 0
12 13 1 0
45 53 1 0
10 11 1 0
65 66 2 0
8 9 1 0
3 2 1 0
45 46 1 0
53 51 1 0
51 49 1 0
49 47 1 0
47 46 1 0
27 28 2 0
51 52 1 0
49 50 1 0
28 29 1 0
47 48 1 0
67 68 1 0
54 55 1 0
2 1 1 0
55 56 1 0
33 60 1 0
45 44 1 0
6 5 1 0
65148 1 0
66149 1 0
67150 1 1
21 97 1 1
19 95 1 1
17 91 1 6
15 90 1 0
70154 1 1
3 77 1 6
4 78 1 1
71155 1 0
71156 1 0
71157 1 0
6 79 1 1
2 75 1 0
2 76 1 0
1 72 1 0
1 73 1 0
1 74 1 0
68151 1 0
68152 1 0
68153 1 0
20 96 1 0
23101 1 1
27102 1 0
7 80 1 0
7 81 1 0
8 82 1 6
10 84 1 6
12 86 1 6
13 87 1 0
13 88 1 0
13 89 1 0
11 85 1 0
9 83 1 0
28103 1 0
29104 1 0
22 98 1 0
22 99 1 0
22100 1 0
18 92 1 0
18 93 1 0
18 94 1 0
63146 1 0
64147 1 0
30105 1 0
31106 1 6
33110 1 1
34111 1 1
32107 1 0
32108 1 0
32109 1 0
36115 1 6
38117 1 6
35112 1 0
35113 1 0
35114 1 0
37116 1 0
39118 1 0
39119 1 0
39120 1 0
42122 1 0
42123 1 0
57142 1 6
54136 1 6
43124 1 1
41121 1 0
58143 1 0
58144 1 0
58145 1 0
45125 1 1
51132 1 1
49130 1 6
47128 1 6
46126 1 0
46127 1 0
52133 1 0
52134 1 0
52135 1 0
50131 1 0
48129 1 0
55137 1 0
55138 1 0
56139 1 0
56140 1 0
56141 1 0
M END
PDB for NP0042977 (11',12'-dehydroelaiophylin)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 7.541 1.062 -1.860 0.00 0.00 C+0 HETATM 2 C UNK 0 7.045 0.741 -0.456 0.00 0.00 C+0 HETATM 3 C UNK 0 5.511 0.872 -0.322 0.00 0.00 C+0 HETATM 4 C UNK 0 4.934 -0.303 0.496 0.00 0.00 C+0 HETATM 5 O UNK 0 4.945 -1.488 -0.314 0.00 0.00 O+0 HETATM 6 C UNK 0 5.280 -2.662 0.429 0.00 0.00 C+0 HETATM 7 C UNK 0 4.624 -3.882 -0.207 0.00 0.00 C+0 HETATM 8 C UNK 0 5.258 -4.226 -1.547 0.00 0.00 C+0 HETATM 9 O UNK 0 4.764 -5.489 -2.013 0.00 0.00 O+0 HETATM 10 C UNK 0 6.779 -4.340 -1.405 0.00 0.00 C+0 HETATM 11 O UNK 0 7.080 -5.526 -0.652 0.00 0.00 O+0 HETATM 12 C UNK 0 7.341 -3.088 -0.718 0.00 0.00 C+0 HETATM 13 C UNK 0 8.832 -3.214 -0.430 0.00 0.00 C+0 HETATM 14 O UNK 0 6.691 -2.817 0.535 0.00 0.00 O+0 HETATM 15 C UNK 0 3.510 -0.032 0.888 0.00 0.00 C+0 HETATM 16 C UNK 0 2.950 1.188 0.832 0.00 0.00 C+0 HETATM 17 C UNK 0 1.490 1.515 1.153 0.00 0.00 C+0 HETATM 18 C UNK 0 0.520 0.365 0.854 0.00 0.00 C+0 HETATM 19 C UNK 0 1.361 2.044 2.616 0.00 0.00 C+0 HETATM 20 O UNK 0 1.603 0.957 3.514 0.00 0.00 O+0 HETATM 21 C UNK 0 -0.004 2.711 2.975 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.284 3.894 2.027 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.065 3.189 4.472 0.00 0.00 C+0 HETATM 24 O UNK 0 -1.234 4.042 4.647 0.00 0.00 O+0 HETATM 25 C UNK 0 -1.036 5.312 5.065 0.00 0.00 C+0 HETATM 26 O UNK 0 0.046 5.846 5.263 0.00 0.00 O+0 HETATM 27 C UNK 0 -2.304 6.019 5.363 0.00 0.00 C+0 HETATM 28 C UNK 0 -3.570 5.767 4.990 0.00 0.00 C+0 HETATM 29 C UNK 0 -4.035 4.728 4.107 0.00 0.00 C+0 HETATM 30 C UNK 0 -5.328 4.419 3.918 0.00 0.00 C+0 HETATM 31 C UNK 0 -5.742 3.289 2.987 0.00 0.00 C+0 HETATM 32 C UNK 0 -6.826 3.796 2.037 0.00 0.00 C+0 HETATM 33 C UNK 0 -6.162 2.017 3.789 0.00 0.00 C+0 HETATM 34 C UNK 0 -6.287 0.678 2.989 0.00 0.00 C+0 HETATM 35 C UNK 0 -7.633 0.568 2.269 0.00 0.00 C+0 HETATM 36 C UNK 0 -5.087 0.427 2.036 0.00 0.00 C+0 HETATM 37 O UNK 0 -3.859 0.426 2.778 0.00 0.00 O+0 HETATM 38 C UNK 0 -5.123 -0.882 1.188 0.00 0.00 C+0 HETATM 39 C UNK 0 -5.128 -2.134 2.078 0.00 0.00 C+0 HETATM 40 C UNK 0 -3.934 -0.895 0.172 0.00 0.00 C+0 HETATM 41 O UNK 0 -2.693 -0.930 0.885 0.00 0.00 O+0 HETATM 42 C UNK 0 -3.888 -2.134 -0.727 0.00 0.00 C+0 HETATM 43 C UNK 0 -3.005 -1.805 -1.929 0.00 0.00 C+0 HETATM 44 O UNK 0 -2.738 -2.974 -2.719 0.00 0.00 O+0 HETATM 45 C UNK 0 -1.636 -3.732 -2.207 0.00 0.00 C+0 HETATM 46 C UNK 0 -1.422 -4.930 -3.129 0.00 0.00 C+0 HETATM 47 C UNK 0 -0.211 -5.746 -2.697 0.00 0.00 C+0 HETATM 48 O UNK 0 -0.502 -6.488 -1.504 0.00 0.00 O+0 HETATM 49 C UNK 0 1.019 -4.860 -2.437 0.00 0.00 C+0 HETATM 50 O UNK 0 2.052 -5.628 -1.809 0.00 0.00 O+0 HETATM 51 C UNK 0 0.680 -3.601 -1.619 0.00 0.00 C+0 HETATM 52 C UNK 0 0.515 -3.809 -0.112 0.00 0.00 C+0 HETATM 53 O UNK 0 -0.452 -2.939 -2.188 0.00 0.00 O+0 HETATM 54 C UNK 0 -3.741 -0.778 -2.805 0.00 0.00 C+0 HETATM 55 C UNK 0 -2.761 -0.179 -3.840 0.00 0.00 C+0 HETATM 56 C UNK 0 -3.460 0.617 -4.936 0.00 0.00 C+0 HETATM 57 C UNK 0 -4.403 0.308 -1.926 0.00 0.00 C+0 HETATM 58 C UNK 0 -5.929 0.246 -1.966 0.00 0.00 C+0 HETATM 59 O UNK 0 -3.924 0.320 -0.580 0.00 0.00 O+0 HETATM 60 O UNK 0 -5.127 1.794 4.795 0.00 0.00 O+0 HETATM 61 C UNK 0 -5.546 1.705 6.080 0.00 0.00 C+0 HETATM 62 O UNK 0 -6.707 1.617 6.454 0.00 0.00 O+0 HETATM 63 C UNK 0 -4.437 1.865 7.043 0.00 0.00 C+0 HETATM 64 C UNK 0 -3.133 1.578 6.911 0.00 0.00 C+0 HETATM 65 C UNK 0 -2.503 0.890 5.816 0.00 0.00 C+0 HETATM 66 C UNK 0 -1.280 1.083 5.296 0.00 0.00 C+0 HETATM 67 C UNK 0 -0.159 2.075 5.572 0.00 0.00 C+0 HETATM 68 C UNK 0 -0.142 2.700 6.974 0.00 0.00 C+0 HETATM 69 O UNK 0 3.658 2.305 0.434 0.00 0.00 O+0 HETATM 70 C UNK 0 5.088 2.179 0.376 0.00 0.00 C+0 HETATM 71 C UNK 0 5.582 3.438 -0.330 0.00 0.00 C+0 HETATM 72 H UNK 0 7.283 2.081 -2.160 0.00 0.00 H+0 HETATM 73 H UNK 0 7.110 0.370 -2.591 0.00 0.00 H+0 HETATM 74 H UNK 0 8.630 0.962 -1.905 0.00 0.00 H+0 HETATM 75 H UNK 0 7.553 1.390 0.267 0.00 0.00 H+0 HETATM 76 H UNK 0 7.371 -0.273 -0.215 0.00 0.00 H+0 HETATM 77 H UNK 0 5.058 0.834 -1.324 0.00 0.00 H+0 HETATM 78 H UNK 0 5.533 -0.445 1.406 0.00 0.00 H+0 HETATM 79 H UNK 0 4.882 -2.579 1.448 0.00 0.00 H+0 HETATM 80 H UNK 0 4.711 -4.745 0.466 0.00 0.00 H+0 HETATM 81 H UNK 0 3.555 -3.702 -0.352 0.00 0.00 H+0 HETATM 82 H UNK 0 5.007 -3.465 -2.294 0.00 0.00 H+0 HETATM 83 H UNK 0 3.781 -5.454 -1.992 0.00 0.00 H+0 HETATM 84 H UNK 0 7.238 -4.479 -2.391 0.00 0.00 H+0 HETATM 85 H UNK 0 6.459 -6.198 -1.003 0.00 0.00 H+0 HETATM 86 H UNK 0 7.192 -2.227 -1.380 0.00 0.00 H+0 HETATM 87 H UNK 0 9.033 -4.004 0.302 0.00 0.00 H+0 HETATM 88 H UNK 0 9.397 -3.426 -1.343 0.00 0.00 H+0 HETATM 89 H UNK 0 9.213 -2.284 0.006 0.00 0.00 H+0 HETATM 90 H UNK 0 2.924 -0.886 1.214 0.00 0.00 H+0 HETATM 91 H UNK 0 1.224 2.320 0.458 0.00 0.00 H+0 HETATM 92 H UNK 0 -0.515 0.717 0.903 0.00 0.00 H+0 HETATM 93 H UNK 0 0.624 -0.463 1.563 0.00 0.00 H+0 HETATM 94 H UNK 0 0.678 -0.031 -0.155 0.00 0.00 H+0 HETATM 95 H UNK 0 2.150 2.787 2.800 0.00 0.00 H+0 HETATM 96 H UNK 0 2.515 0.656 3.359 0.00 0.00 H+0 HETATM 97 H UNK 0 -0.815 1.991 2.819 0.00 0.00 H+0 HETATM 98 H UNK 0 -0.364 3.568 0.987 0.00 0.00 H+0 HETATM 99 H UNK 0 0.509 4.646 2.094 0.00 0.00 H+0 HETATM 100 H UNK 0 -1.236 4.381 2.253 0.00 0.00 H+0 HETATM 101 H UNK 0 0.851 3.764 4.663 0.00 0.00 H+0 HETATM 102 H UNK 0 -2.129 6.885 5.997 0.00 0.00 H+0 HETATM 103 H UNK 0 -4.341 6.433 5.378 0.00 0.00 H+0 HETATM 104 H UNK 0 -3.286 4.155 3.566 0.00 0.00 H+0 HETATM 105 H UNK 0 -6.114 4.946 4.454 0.00 0.00 H+0 HETATM 106 H UNK 0 -4.861 3.056 2.379 0.00 0.00 H+0 HETATM 107 H UNK 0 -6.936 3.134 1.175 0.00 0.00 H+0 HETATM 108 H UNK 0 -7.796 3.876 2.539 0.00 0.00 H+0 HETATM 109 H UNK 0 -6.574 4.785 1.639 0.00 0.00 H+0 HETATM 110 H UNK 0 -7.120 2.229 4.280 0.00 0.00 H+0 HETATM 111 H UNK 0 -6.267 -0.114 3.751 0.00 0.00 H+0 HETATM 112 H UNK 0 -8.453 0.929 2.900 0.00 0.00 H+0 HETATM 113 H UNK 0 -7.856 -0.477 2.029 0.00 0.00 H+0 HETATM 114 H UNK 0 -7.648 1.125 1.330 0.00 0.00 H+0 HETATM 115 H UNK 0 -5.036 1.263 1.332 0.00 0.00 H+0 HETATM 116 H UNK 0 -3.886 1.157 3.428 0.00 0.00 H+0 HETATM 117 H UNK 0 -6.054 -0.878 0.611 0.00 0.00 H+0 HETATM 118 H UNK 0 -4.220 -2.209 2.683 0.00 0.00 H+0 HETATM 119 H UNK 0 -5.209 -3.044 1.475 0.00 0.00 H+0 HETATM 120 H UNK 0 -5.986 -2.134 2.757 0.00 0.00 H+0 HETATM 121 H UNK 0 -2.825 -0.360 1.671 0.00 0.00 H+0 HETATM 122 H UNK 0 -3.495 -2.998 -0.180 0.00 0.00 H+0 HETATM 123 H UNK 0 -4.886 -2.427 -1.075 0.00 0.00 H+0 HETATM 124 H UNK 0 -2.060 -1.359 -1.594 0.00 0.00 H+0 HETATM 125 H UNK 0 -1.895 -4.076 -1.202 0.00 0.00 H+0 HETATM 126 H UNK 0 -1.263 -4.569 -4.153 0.00 0.00 H+0 HETATM 127 H UNK 0 -2.329 -5.547 -3.145 0.00 0.00 H+0 HETATM 128 H UNK 0 0.039 -6.491 -3.461 0.00 0.00 H+0 HETATM 129 H UNK 0 -1.205 -7.128 -1.726 0.00 0.00 H+0 HETATM 130 H UNK 0 1.400 -4.529 -3.411 0.00 0.00 H+0 HETATM 131 H UNK 0 1.571 -6.244 -1.213 0.00 0.00 H+0 HETATM 132 H UNK 0 1.522 -2.907 -1.731 0.00 0.00 H+0 HETATM 133 H UNK 0 0.233 -2.865 0.367 0.00 0.00 H+0 HETATM 134 H UNK 0 1.440 -4.166 0.348 0.00 0.00 H+0 HETATM 135 H UNK 0 -0.271 -4.529 0.133 0.00 0.00 H+0 HETATM 136 H UNK 0 -4.514 -1.302 -3.385 0.00 0.00 H+0 HETATM 137 H UNK 0 -2.195 -0.984 -4.323 0.00 0.00 H+0 HETATM 138 H UNK 0 -2.028 0.463 -3.335 0.00 0.00 H+0 HETATM 139 H UNK 0 -4.188 -0.006 -5.466 0.00 0.00 H+0 HETATM 140 H UNK 0 -3.982 1.491 -4.537 0.00 0.00 H+0 HETATM 141 H UNK 0 -2.726 0.972 -5.666 0.00 0.00 H+0 HETATM 142 H UNK 0 -4.139 1.299 -2.311 0.00 0.00 H+0 HETATM 143 H UNK 0 -6.361 0.984 -1.281 0.00 0.00 H+0 HETATM 144 H UNK 0 -6.299 0.449 -2.976 0.00 0.00 H+0 HETATM 145 H UNK 0 -6.309 -0.734 -1.664 0.00 0.00 H+0 HETATM 146 H UNK 0 -4.775 2.298 7.980 0.00 0.00 H+0 HETATM 147 H UNK 0 -2.494 1.816 7.756 0.00 0.00 H+0 HETATM 148 H UNK 0 -3.105 0.097 5.367 0.00 0.00 H+0 HETATM 149 H UNK 0 -1.023 0.404 4.477 0.00 0.00 H+0 HETATM 150 H UNK 0 0.763 1.486 5.547 0.00 0.00 H+0 HETATM 151 H UNK 0 -0.146 1.925 7.747 0.00 0.00 H+0 HETATM 152 H UNK 0 -0.986 3.372 7.150 0.00 0.00 H+0 HETATM 153 H UNK 0 0.773 3.288 7.113 0.00 0.00 H+0 HETATM 154 H UNK 0 5.464 2.197 1.409 0.00 0.00 H+0 HETATM 155 H UNK 0 5.168 4.332 0.151 0.00 0.00 H+0 HETATM 156 H UNK 0 6.672 3.522 -0.309 0.00 0.00 H+0 HETATM 157 H UNK 0 5.244 3.459 -1.372 0.00 0.00 H+0 CONECT 1 2 72 73 74 CONECT 2 3 1 75 76 CONECT 3 70 4 2 77 CONECT 4 15 3 5 78 CONECT 5 4 6 CONECT 6 7 14 5 79 CONECT 7 6 8 80 81 CONECT 8 7 10 9 82 CONECT 9 8 83 CONECT 10 8 12 11 84 CONECT 11 10 85 CONECT 12 10 14 13 86 CONECT 13 12 87 88 89 CONECT 14 6 12 CONECT 15 4 16 90 CONECT 16 69 17 15 CONECT 17 18 19 16 91 CONECT 18 17 92 93 94 CONECT 19 21 20 17 95 CONECT 20 19 96 CONECT 21 22 19 23 97 CONECT 22 21 98 99 100 CONECT 23 21 24 67 101 CONECT 24 23 25 CONECT 25 24 27 26 CONECT 26 25 CONECT 27 25 28 102 CONECT 28 27 29 103 CONECT 29 30 28 104 CONECT 30 29 31 105 CONECT 31 30 33 32 106 CONECT 32 31 107 108 109 CONECT 33 31 34 60 110 CONECT 34 33 36 35 111 CONECT 35 34 112 113 114 CONECT 36 34 38 37 115 CONECT 37 36 116 CONECT 38 36 40 39 117 CONECT 39 38 118 119 120 CONECT 40 38 42 59 41 CONECT 41 40 121 CONECT 42 40 43 122 123 CONECT 43 42 54 44 124 CONECT 44 43 45 CONECT 45 53 46 44 125 CONECT 46 45 47 126 127 CONECT 47 49 46 48 128 CONECT 48 47 129 CONECT 49 51 47 50 130 CONECT 50 49 131 CONECT 51 53 49 52 132 CONECT 52 51 133 134 135 CONECT 53 45 51 CONECT 54 57 43 55 136 CONECT 55 54 56 137 138 CONECT 56 55 139 140 141 CONECT 57 59 54 58 142 CONECT 58 57 143 144 145 CONECT 59 40 57 CONECT 60 61 33 CONECT 61 62 63 60 CONECT 62 61 CONECT 63 61 64 146 CONECT 64 63 65 147 CONECT 65 64 66 148 CONECT 66 67 65 149 CONECT 67 66 23 68 150 CONECT 68 67 151 152 153 CONECT 69 16 70 CONECT 70 69 3 71 154 CONECT 71 70 155 156 157 CONECT 72 1 CONECT 73 1 CONECT 74 1 CONECT 75 2 CONECT 76 2 CONECT 77 3 CONECT 78 4 CONECT 79 6 CONECT 80 7 CONECT 81 7 CONECT 82 8 CONECT 83 9 CONECT 84 10 CONECT 85 11 CONECT 86 12 CONECT 87 13 CONECT 88 13 CONECT 89 13 CONECT 90 15 CONECT 91 17 CONECT 92 18 CONECT 93 18 CONECT 94 18 CONECT 95 19 CONECT 96 20 CONECT 97 21 CONECT 98 22 CONECT 99 22 CONECT 100 22 CONECT 101 23 CONECT 102 27 CONECT 103 28 CONECT 104 29 CONECT 105 30 CONECT 106 31 CONECT 107 32 CONECT 108 32 CONECT 109 32 CONECT 110 33 CONECT 111 34 CONECT 112 35 CONECT 113 35 CONECT 114 35 CONECT 115 36 CONECT 116 37 CONECT 117 38 CONECT 118 39 CONECT 119 39 CONECT 120 39 CONECT 121 41 CONECT 122 42 CONECT 123 42 CONECT 124 43 CONECT 125 45 CONECT 126 46 CONECT 127 46 CONECT 128 47 CONECT 129 48 CONECT 130 49 CONECT 131 50 CONECT 132 51 CONECT 133 52 CONECT 134 52 CONECT 135 52 CONECT 136 54 CONECT 137 55 CONECT 138 55 CONECT 139 56 CONECT 140 56 CONECT 141 56 CONECT 142 57 CONECT 143 58 CONECT 144 58 CONECT 145 58 CONECT 146 63 CONECT 147 64 CONECT 148 65 CONECT 149 66 CONECT 150 67 CONECT 151 68 CONECT 152 68 CONECT 153 68 CONECT 154 70 CONECT 155 71 CONECT 156 71 CONECT 157 71 MASTER 0 0 0 0 0 0 0 0 157 0 322 0 END SMILES for NP0042977 (11',12'-dehydroelaiophylin)[H]O[C@@]([H])([C@@]([H])(C1=C([H])[C@@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C2([H])[H])[C@]([H])(C([H])([H])C([H])([H])[H])[C@]([H])(O1)C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]1([H])OC(=O)\C([H])=C(\[H])/C(/[H])=C([H])/[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)\C([H])=C(\[H])/C(/[H])=C([H])\[C@]1([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@]1(O[H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C2([H])[H])C1([H])[H] INCHI for NP0042977 (11',12'-dehydroelaiophylin)InChI=1S/C54H86O17/c1-13-37-33(9)64-41(25-42(37)67-46-23-39(55)50(61)35(11)65-46)29(5)48(59)30(6)52-27(3)19-15-17-22-45(58)70-53(28(4)20-16-18-21-44(57)69-52)31(7)49(60)32(8)54(63)26-43(38(14-2)34(10)71-54)68-47-24-40(56)51(62)36(12)66-47/h15-22,25,27-40,42-43,46-53,55-56,59-63H,13-14,23-24,26H2,1-12H3/b19-15-,20-16+,21-18-,22-17-/t27-,28-,29+,30-,31-,32-,33+,34+,35-,36-,37+,38+,39-,40-,42+,43+,46-,47-,48-,49+,50+,51+,52-,53-,54+/m0/s1 3D Structure for NP0042977 (11',12'-dehydroelaiophylin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C54H86O17 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1007.2650 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1006.58650 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3Z,5Z,7S,8S,11Z,13E,15S,16S)-8-[(2S,3R,4S)-4-[(2R,3R,4S)-4-{[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-2-methyl-3,4-dihydro-2H-pyran-6-yl]-3-hydroxypentan-2-yl]-16-[(2S,3R,4S)-4-[(2R,4R,5R,6R)-4-{[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-ethyl-2-hydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3Z,5Z,7S,8S,11Z,13E,15S,16S)-16-[(2S,3R,4S)-4-[(2R,4R,5R,6R)-4-{[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-ethyl-2-hydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-8-[(2S,3R,4S)-4-[(4S,5R,6R)-4-{[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-ethyl-6-methyl-5,6-dihydro-4H-pyran-2-yl]-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]O[C@@]([H])([C@@]([H])(C1=C([H])[C@@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C2([H])[H])[C@]([H])(C([H])([H])C([H])([H])[H])[C@]([H])(O1)C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]1([H])OC(=O)\C([H])=C(\[H])/C(/[H])=C([H])/[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)\C([H])=C(\[H])/C(/[H])=C([H])\[C@]1([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@]1(O[H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C2([H])[H])C1([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C54H86O17/c1-13-37-33(9)64-41(25-42(37)67-46-23-39(55)50(61)35(11)65-46)29(5)48(59)30(6)52-27(3)19-15-17-22-45(58)70-53(28(4)20-16-18-21-44(57)69-52)31(7)49(60)32(8)54(63)26-43(38(14-2)34(10)71-54)68-47-24-40(56)51(62)36(12)66-47/h15-22,25,27-40,42-43,46-53,55-56,59-63H,13-14,23-24,26H2,1-12H3/b19-15-,20-16+,21-18-,22-17-/t27-,28-,29+,30-,31-,32-,33+,34+,35-,36-,37+,38+,39-,40-,42+,43+,46-,47-,48-,49+,50+,51+,52-,53-,54+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | OSJLHWZHXOEYPJ-GSPRLUMNSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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