Showing NP-Card for Ankaraholide A (NP0005795)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 02:56:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:53:00 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0005795 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Ankaraholide A | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Ankaraholide A is found in Geitlerinema. Based on a literature review very few articles have been published on (1R,3S,11S,12S,13R,15S,17R,19S,23R,25S,33S,34S,35R,37S,39R,41S)-13,15,35,37-tetrahydroxy-3,25-bis({[(2R,3R,4R,5S)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy})-11,33-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,28,34-tetramethyl-10,32,45,46-tetraoxatricyclo[39.3.1.1¹⁹,²³]Hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0005795 (Ankaraholide A)
Mrv1652307012118043D
270276 0 0 0 0 999 V2000
-14.6067 -4.2123 2.2492 C 0 0 0 0 0 0 0 0 0 0 0 0
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-13.3270 -0.8880 -0.4235 C 0 0 1 0 0 0 0 0 0 0 0 0
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-11.0552 -0.0448 0.4826 C 0 0 1 0 0 0 0 0 0 0 0 0
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-10.6790 -2.4242 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0005795 (Ankaraholide A)
RDKit 3D
270276 0 0 0 0 0 0 0 0999 V2000
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118270 1 0
M END
3D SDF for NP0005795 (Ankaraholide A)
Mrv1652307012118043D
270276 0 0 0 0 999 V2000
-14.6067 -4.2123 2.2492 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.9910 -3.5725 1.1700 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.7262 -2.4814 0.7796 C 0 0 2 0 0 0 0 0 0 0 0 0
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-15.5166 -1.1501 -1.1197 C 0 0 2 0 0 0 0 0 0 0 0 0
-16.2334 -1.2185 -2.4692 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.3746 -0.3848 -1.2694 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.3270 -0.8880 -0.4235 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.2803 0.1437 -0.2976 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.0552 -0.0448 0.4826 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.0611 -1.0328 0.0286 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.6790 -2.4242 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8041 -1.1543 0.8397 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2886 -1.5352 2.1364 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8809 -0.0572 1.0508 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4335 1.1198 1.8006 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1424 0.4102 -0.2025 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2780 1.4153 -0.0455 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.0928 1.9971 -0.5029 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3378 6.3899 0.1005 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.6672 4.8353 -0.1220 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1102 4.8243 -0.5951 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3551 6.0585 -1.2000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3219 6.7318 -0.4579 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3095 3.6685 -1.5132 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.0765 0.5559 -0.9382 O 0 0 0 0 0 0 0 0 0 0 0 0
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8.3519 -0.4322 0.7980 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6681 -1.6646 1.7466 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.7553 0.7368 -1.0271 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9617 2.0630 -0.3978 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8970 0.4288 -1.9909 C 0 0 2 0 0 0 0 0 0 0 0 0
12.1987 0.0783 -1.4162 C 0 0 2 0 0 0 0 0 0 0 0 0
12.9346 1.0832 -0.5965 C 0 0 1 0 0 0 0 0 0 0 0 0
14.2287 0.3876 -0.1464 C 0 0 1 0 0 0 0 0 0 0 0 0
15.0635 1.2939 0.7129 C 0 0 2 0 0 0 0 0 0 0 0 0
14.9905 0.9420 2.0573 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2593 0.6048 2.5054 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6038 2.7180 0.4775 C 0 0 1 0 0 0 0 0 0 0 0 0
14.3774 2.8532 -1.0209 C 0 0 2 0 0 0 0 0 0 0 0 0
14.2643 4.3115 -1.3524 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2738 2.1520 -1.4416 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1310 -0.7694 1.4037 O 0 0 0 0 0 0 0 0 0 0 0 0
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5.2405 -2.1114 2.9299 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.2483 -7.1522 -0.1345 O 0 0 0 0 0 0 0 0 0 0 0 0
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6.0407 -8.7650 -1.6478 C 0 0 2 0 0 0 0 0 0 0 0 0
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5.6362 -8.9574 0.7321 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.0649 -5.3646 0.2943 C 0 0 2 0 0 0 0 0 0 0 0 0
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-7.6218 1.4186 2.5543 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5920 2.0262 1.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2597 0.8272 2.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0349 0.6772 -0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9268 2.0957 2.2060 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7640 3.0942 3.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2353 4.3997 1.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9655 4.3157 2.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7373 5.8707 1.9870 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0124 5.8172 0.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7022 5.6424 2.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5653 4.4093 0.8145 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5378 6.9477 0.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8356 8.7176 0.5124 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9298 9.2526 -3.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7074 7.9952 -2.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4441 9.6824 -2.3383 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0178 11.6262 -3.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8481 11.4391 -0.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6204 12.7872 -0.5929 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3019 12.2894 1.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9444 12.2746 0.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6615 10.0144 1.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5253 8.5625 2.7427 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6276 9.8696 2.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2641 8.1899 2.2663 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2341 6.2538 -1.7914 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1186 4.7824 -1.3338 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5860 4.0399 0.1082 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1170 5.6219 1.8230 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1710 7.6338 1.4028 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1541 7.4013 -1.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5542 7.5126 -0.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3369 5.5653 -2.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3618 3.7572 -0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5738 5.2517 0.9022 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7434 4.6982 0.2988 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4866 7.7047 -0.9744 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2259 6.1338 -0.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 7.0184 0.5448 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1108 3.9478 -2.5836 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5494 2.8938 -1.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6706 2.1567 -2.1522 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3225 4.0929 -1.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9747 2.9436 0.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2196 2.7621 0.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9806 0.6778 0.9499 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2534 0.4550 -0.3984 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0824 1.3651 -0.5933 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2392 -0.3290 -2.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5353 0.8015 -2.7271 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9589 -0.8766 -2.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0126 -1.6030 -0.3011 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4158 0.4181 1.5285 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0016 -1.5571 2.6090 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3835 -2.5553 1.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7298 -1.5993 2.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4570 -0.5121 0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2089 -1.5458 -1.7541 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8847 0.8537 -1.7471 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7346 2.6305 -0.9287 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0297 2.7206 -0.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2177 2.0452 0.6833 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9849 1.3626 -2.6151 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5177 -0.3326 -2.7203 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8632 -0.2382 -2.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1700 -0.8616 -0.7927 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4132 1.4467 0.2767 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9126 -0.4912 0.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7432 0.0628 -1.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1096 1.2157 0.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2591 0.3177 3.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6932 -0.2146 1.8845 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9197 1.4864 2.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6471 2.9089 0.9951 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3992 3.4212 0.7547 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2669 2.4272 -1.5556 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9011 4.8543 -0.4533 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5533 4.4969 -2.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2665 4.7289 -1.5863 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9508 -1.9184 1.3925 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3607 -2.1804 -0.9938 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4478 -2.7283 -2.4650 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7759 -3.6043 -1.6044 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4545 -4.5241 -2.4394 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0775 -5.1719 0.2912 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5106 -5.5758 2.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3501 -4.3914 1.4308 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7438 -6.8729 1.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5468 -8.6795 1.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1906 -10.7534 -1.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4742 -9.7814 -2.6301 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6598 -7.7510 -1.8740 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7736 -9.4744 -2.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4183 -9.5653 -0.2661 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1714 -8.3236 -0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8537 -8.5997 0.9709 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3366 -6.9659 0.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5334 -10.0828 0.8129 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1600 -10.1028 3.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8760 -10.3082 2.6457 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3594 -9.1083 3.8910 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9262 -6.5585 -1.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6371 -4.9242 -1.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2027 -4.4002 0.8113 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9794 -6.2478 2.3941 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4292 -8.4748 1.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1293 -7.7913 -1.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5426 -8.0841 -0.1292 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7078 -5.9573 -1.2908 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4222 -4.6806 1.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7210 -6.3966 1.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8843 -6.0435 1.3220 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4222 -7.4593 -1.7928 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9331 -7.9630 -0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3807 -6.8771 -0.4232 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4131 -3.8741 1.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8443 -3.3655 0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7895 -4.1552 -1.5597 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9345 -4.4578 0.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4137 -1.7020 -0.8201 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6546 -2.0487 -2.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9744 -2.3852 0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8570 -0.6816 0.6889 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2569 -1.5041 -1.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4057 0.7368 -2.4495 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1797 -0.8824 -3.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8352 -0.0280 -2.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6559 -0.3449 1.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1859 -1.2010 1.6855 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 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 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
34 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
27 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
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
51 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
69 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
73 75 1 0 0 0 0
58 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 2 0 0 0 0
77 79 1 0 0 0 0
79 80 2 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
81 83 2 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 1 0 0 0 0
90 92 1 0 0 0 0
92 93 1 0 0 0 0
93 94 1 0 0 0 0
92 95 1 0 0 0 0
95 96 1 0 0 0 0
96 97 1 0 0 0 0
85 98 1 0 0 0 0
98 99 1 0 0 0 0
99100 1 0 0 0 0
100101 2 0 0 0 0
101102 1 0 0 0 0
102103 1 0 0 0 0
103104 1 0 0 0 0
104105 1 0 0 0 0
105106 1 0 0 0 0
106107 1 0 0 0 0
105108 1 0 0 0 0
108109 1 0 0 0 0
109110 1 0 0 0 0
109111 1 0 0 0 0
111112 1 0 0 0 0
112113 1 0 0 0 0
112114 1 0 0 0 0
114115 1 0 0 0 0
103116 1 0 0 0 0
45117 1 0 0 0 0
8118 1 0 0 0 0
118 3 1 0 0 0 0
114 17 1 0 0 0 0
37 29 1 0 0 0 0
117 41 1 0 0 0 0
75 67 1 0 0 0 0
95 87 1 0 0 0 0
116 99 1 0 0 0 0
1119 1 0 0 0 0
1120 1 0 0 0 0
1121 1 0 0 0 0
3122 1 1 0 0 0
4123 1 0 0 0 0
4124 1 0 0 0 0
5125 1 1 0 0 0
6126 1 0 0 0 0
6127 1 0 0 0 0
6128 1 0 0 0 0
8129 1 6 0 0 0
9130 1 0 0 0 0
9131 1 0 0 0 0
10132 1 0 0 0 0
10133 1 0 0 0 0
11134 1 6 0 0 0
12135 1 0 0 0 0
12136 1 0 0 0 0
12137 1 0 0 0 0
13138 1 6 0 0 0
14139 1 0 0 0 0
15140 1 1 0 0 0
16141 1 0 0 0 0
16142 1 0 0 0 0
16143 1 0 0 0 0
17144 1 6 0 0 0
21145 1 0 0 0 0
22146 1 0 0 0 0
24147 1 0 0 0 0
24148 1 0 0 0 0
24149 1 0 0 0 0
25150 1 0 0 0 0
26151 1 0 0 0 0
26152 1 0 0 0 0
27153 1 1 0 0 0
29154 1 1 0 0 0
31155 1 0 0 0 0
31156 1 0 0 0 0
32157 1 6 0 0 0
33158 1 0 0 0 0
34159 1 6 0 0 0
36160 1 0 0 0 0
36161 1 0 0 0 0
36162 1 0 0 0 0
37163 1 1 0 0 0
39164 1 0 0 0 0
39165 1 0 0 0 0
39166 1 0 0 0 0
40167 1 0 0 0 0
40168 1 0 0 0 0
41169 1 1 0 0 0
42170 1 0 0 0 0
43171 1 0 0 0 0
44172 1 0 0 0 0
44173 1 0 0 0 0
45174 1 6 0 0 0
46175 1 0 0 0 0
46176 1 0 0 0 0
47177 1 1 0 0 0
49178 1 0 0 0 0
49179 1 0 0 0 0
49180 1 0 0 0 0
50181 1 0 0 0 0
50182 1 0 0 0 0
51183 1 6 0 0 0
52184 1 0 0 0 0
53185 1 0 0 0 0
53186 1 0 0 0 0
54187 1 1 0 0 0
55188 1 0 0 0 0
56189 1 6 0 0 0
57190 1 0 0 0 0
57191 1 0 0 0 0
57192 1 0 0 0 0
58193 1 6 0 0 0
59194 1 1 0 0 0
60195 1 0 0 0 0
60196 1 0 0 0 0
60197 1 0 0 0 0
61198 1 1 0 0 0
62199 1 0 0 0 0
63200 1 6 0 0 0
64201 1 0 0 0 0
64202 1 0 0 0 0
64203 1 0 0 0 0
65204 1 0 0 0 0
65205 1 0 0 0 0
66206 1 0 0 0 0
66207 1 0 0 0 0
67208 1 1 0 0 0
68209 1 0 0 0 0
68210 1 0 0 0 0
69211 1 6 0 0 0
71212 1 0 0 0 0
71213 1 0 0 0 0
71214 1 0 0 0 0
72215 1 0 0 0 0
72216 1 0 0 0 0
73217 1 6 0 0 0
74218 1 0 0 0 0
74219 1 0 0 0 0
74220 1 0 0 0 0
79221 1 0 0 0 0
80222 1 0 0 0 0
82223 1 0 0 0 0
82224 1 0 0 0 0
82225 1 0 0 0 0
83226 1 0 0 0 0
84227 1 0 0 0 0
84228 1 0 0 0 0
85229 1 1 0 0 0
87230 1 1 0 0 0
89231 1 0 0 0 0
89232 1 0 0 0 0
90233 1 6 0 0 0
91234 1 0 0 0 0
92235 1 6 0 0 0
94236 1 0 0 0 0
94237 1 0 0 0 0
94238 1 0 0 0 0
95239 1 1 0 0 0
97240 1 0 0 0 0
97241 1 0 0 0 0
97242 1 0 0 0 0
98243 1 0 0 0 0
98244 1 0 0 0 0
99245 1 1 0 0 0
100246 1 0 0 0 0
101247 1 0 0 0 0
102248 1 0 0 0 0
102249 1 0 0 0 0
103250 1 6 0 0 0
104251 1 0 0 0 0
104252 1 0 0 0 0
105253 1 1 0 0 0
107254 1 0 0 0 0
107255 1 0 0 0 0
107256 1 0 0 0 0
108257 1 0 0 0 0
108258 1 0 0 0 0
109259 1 6 0 0 0
110260 1 0 0 0 0
111261 1 0 0 0 0
111262 1 0 0 0 0
112263 1 1 0 0 0
113264 1 0 0 0 0
114265 1 6 0 0 0
115266 1 0 0 0 0
115267 1 0 0 0 0
115268 1 0 0 0 0
118269 1 0 0 0 0
118270 1 0 0 0 0
M END
> <DATABASE_ID>
NP0005795
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]([H])([C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])O[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(OC([H])([H])[H])C1([H])[H])[C@]([H])(C([H])([H])[H])[C@@]1([H])OC(=O)\C([H])=C(\[H])/C(=C([H])\C([H])([H])[C@]([H])(O[C@@]2([H])OC([H])([H])[C@]([H])(O[H])[C@@]([H])(OC([H])([H])[H])[C@@]2([H])OC([H])([H])[H])C([H])([H])[C@@]2([H])O[C@@]([H])(C([H])([H])C([H])=C2[H])C([H])([H])[C@]([H])(OC([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)\C([H])=C(\[H])/C(=C([H])\C([H])([H])[C@]([H])(O[C@@]2([H])OC([H])([H])[C@]([H])(O[H])[C@@]([H])(OC([H])([H])[H])[C@@]2([H])OC([H])([H])[H])C([H])([H])[C@@]2([H])O[C@@]([H])(C([H])([H])C([H])=C2[H])C([H])([H])[C@]([H])(OC([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])[C@]1([H])C([H])([H])[H])/C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])O[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(OC([H])([H])[H])C1([H])[H])/C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C90H152O28/c1-51-25-31-69(115-89-87(107-17)85(105-15)77(95)49-109-89)43-63-21-19-23-65(113-63)45-73(103-13)40-62(92)42-76(94)58(8)84(60(10)82(100)54(4)30-34-68-48-72(102-12)38-56(6)112-68)118-80(98)36-28-52(2)26-32-70(116-90-88(108-18)86(106-16)78(96)50-110-90)44-64-22-20-24-66(114-64)46-74(104-14)39-61(91)41-75(93)57(7)83(117-79(97)35-27-51)59(9)81(99)53(3)29-33-67-47-71(101-11)37-55(5)111-67/h19-22,25-28,35-36,53-78,81-96,99-100H,23-24,29-34,37-50H2,1-18H3/b35-27-,36-28-,51-25-,52-26-/t53-,54-,55-,56-,57-,58-,59-,60-,61+,62+,63-,64-,65-,66-,67-,68-,69-,70-,71+,72+,73+,74+,75+,76+,77-,78-,81-,82-,83-,84-,85+,86+,87+,88+,89+,90+/m0/s1
> <INCHI_KEY>
PMOHGLKKBUNONX-YGZACBEASA-N
> <FORMULA>
C90H152O28
> <MOLECULAR_WEIGHT>
1682.178
> <EXACT_MASS>
1681.047014254
> <JCHEM_ACCEPTOR_COUNT>
26
> <JCHEM_ATOM_COUNT>
270
> <JCHEM_AVERAGE_POLARIZABILITY>
190.1044615005854
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,3S,5Z,7Z,11S,12S,13R,15S,17R,19S,23R,25S,27Z,29Z,33S,34S,35R,37S,39R,41S)-13,15,35,37-tetrahydroxy-3,25-bis({[(2R,3R,4R,5S)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy})-11,33-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,28,34-tetramethyl-10,32,45,46-tetraoxatricyclo[39.3.1.1^{19,23}]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione
> <JCHEM_LOGP>
6.211115218666668
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.517075734743635
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.983851983711865
> <JCHEM_PKA_STRONGEST_BASIC>
-2.7581015575014574
> <JCHEM_POLAR_SURFACE_AREA>
362.12000000000006
> <JCHEM_REFRACTIVITY>
448.98879999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
24
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,5Z,7Z,11S,12S,13R,15S,17R,19S,23R,25S,27Z,29Z,33S,34S,35R,37S,39R,41S)-13,15,35,37-tetrahydroxy-3,25-bis({[(2R,3R,4R,5S)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy})-11,33-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,28,34-tetramethyl-10,32,45,46-tetraoxatricyclo[39.3.1.1^{19,23}]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0005795 (Ankaraholide A)
RDKit 3D
270276 0 0 0 0 0 0 0 0999 V2000
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M END
PDB for NP0005795 (Ankaraholide A)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 -14.607 -4.212 2.249 0.00 0.00 C+0 HETATM 2 O UNK 0 -13.991 -3.572 1.170 0.00 0.00 O+0 HETATM 3 C UNK 0 -14.726 -2.481 0.780 0.00 0.00 C+0 HETATM 4 C UNK 0 -15.226 -2.544 -0.649 0.00 0.00 C+0 HETATM 5 C UNK 0 -15.517 -1.150 -1.120 0.00 0.00 C+0 HETATM 6 C UNK 0 -16.233 -1.218 -2.469 0.00 0.00 C+0 HETATM 7 O UNK 0 -14.375 -0.385 -1.269 0.00 0.00 O+0 HETATM 8 C UNK 0 -13.327 -0.888 -0.424 0.00 0.00 C+0 HETATM 9 C UNK 0 -12.280 0.144 -0.298 0.00 0.00 C+0 HETATM 10 C UNK 0 -11.055 -0.045 0.483 0.00 0.00 C+0 HETATM 11 C UNK 0 -10.061 -1.033 0.029 0.00 0.00 C+0 HETATM 12 C UNK 0 -10.679 -2.424 -0.011 0.00 0.00 C+0 HETATM 13 C UNK 0 -8.804 -1.154 0.840 0.00 0.00 C+0 HETATM 14 O UNK 0 -9.289 -1.535 2.136 0.00 0.00 O+0 HETATM 15 C UNK 0 -7.881 -0.057 1.051 0.00 0.00 C+0 HETATM 16 C UNK 0 -8.434 1.120 1.801 0.00 0.00 C+0 HETATM 17 C UNK 0 -7.142 0.410 -0.203 0.00 0.00 C+0 HETATM 18 O UNK 0 -6.278 1.415 -0.046 0.00 0.00 O+0 HETATM 19 C UNK 0 -5.114 1.906 0.294 0.00 0.00 C+0 HETATM 20 O UNK 0 -4.093 1.997 -0.503 0.00 0.00 O+0 HETATM 21 C UNK 0 -4.818 2.418 1.632 0.00 0.00 C+0 HETATM 22 C UNK 0 -5.578 3.302 2.264 0.00 0.00 C+0 HETATM 23 C UNK 0 -6.154 4.467 1.629 0.00 0.00 C+0 HETATM 24 C UNK 0 -7.580 4.790 1.862 0.00 0.00 C+0 HETATM 25 C UNK 0 -5.458 5.273 0.849 0.00 0.00 C+0 HETATM 26 C UNK 0 -3.986 5.419 1.002 0.00 0.00 C+0 HETATM 27 C UNK 0 -3.338 6.390 0.101 0.00 0.00 C+0 HETATM 28 O UNK 0 -4.137 7.378 -0.433 0.00 0.00 O+0 HETATM 29 C UNK 0 -3.723 8.663 -0.115 0.00 0.00 C+0 HETATM 30 O UNK 0 -3.334 9.226 -1.362 0.00 0.00 O+0 HETATM 31 C UNK 0 -4.355 9.048 -2.293 0.00 0.00 C+0 HETATM 32 C UNK 0 -5.439 10.029 -2.010 0.00 0.00 C+0 HETATM 33 O UNK 0 -5.179 11.182 -2.793 0.00 0.00 O+0 HETATM 34 C UNK 0 -5.398 10.467 -0.590 0.00 0.00 C+0 HETATM 35 O UNK 0 -6.733 10.743 -0.221 0.00 0.00 O+0 HETATM 36 C UNK 0 -6.889 12.066 0.188 0.00 0.00 C+0 HETATM 37 C UNK 0 -4.922 9.426 0.394 0.00 0.00 C+0 HETATM 38 O UNK 0 -5.991 8.623 0.750 0.00 0.00 O+0 HETATM 39 C UNK 0 -6.370 8.810 2.078 0.00 0.00 C+0 HETATM 40 C UNK 0 -2.536 5.637 -0.943 0.00 0.00 C+0 HETATM 41 C UNK 0 -1.279 5.030 -0.306 0.00 0.00 C+0 HETATM 42 C UNK 0 -0.808 5.868 0.823 0.00 0.00 C+0 HETATM 43 C UNK 0 -0.002 6.931 0.626 0.00 0.00 C+0 HETATM 44 C UNK 0 0.590 6.995 -0.754 0.00 0.00 C+0 HETATM 45 C UNK 0 0.830 5.547 -1.149 0.00 0.00 C+0 HETATM 46 C UNK 0 1.667 4.835 -0.122 0.00 0.00 C+0 HETATM 47 C UNK 0 3.110 4.824 -0.595 0.00 0.00 C+0 HETATM 48 O UNK 0 3.355 6.059 -1.200 0.00 0.00 O+0 HETATM 49 C UNK 0 4.322 6.732 -0.458 0.00 0.00 C+0 HETATM 50 C UNK 0 3.309 3.668 -1.513 0.00 0.00 C+0 HETATM 51 C UNK 0 4.654 3.027 -1.444 0.00 0.00 C+0 HETATM 52 O UNK 0 5.601 3.933 -1.941 0.00 0.00 O+0 HETATM 53 C UNK 0 5.046 2.498 -0.104 0.00 0.00 C+0 HETATM 54 C UNK 0 5.092 0.965 -0.095 0.00 0.00 C+0 HETATM 55 O UNK 0 4.077 0.556 -0.938 0.00 0.00 O+0 HETATM 56 C UNK 0 6.476 0.466 -0.572 0.00 0.00 C+0 HETATM 57 C UNK 0 6.284 -0.008 -2.020 0.00 0.00 C+0 HETATM 58 C UNK 0 6.963 -0.651 0.297 0.00 0.00 C+0 HETATM 59 C UNK 0 8.352 -0.432 0.798 0.00 0.00 C+0 HETATM 60 C UNK 0 8.668 -1.665 1.747 0.00 0.00 C+0 HETATM 61 C UNK 0 9.489 -0.401 -0.127 0.00 0.00 C+0 HETATM 62 O UNK 0 9.591 -1.611 -0.864 0.00 0.00 O+0 HETATM 63 C UNK 0 9.755 0.737 -1.027 0.00 0.00 C+0 HETATM 64 C UNK 0 9.962 2.063 -0.398 0.00 0.00 C+0 HETATM 65 C UNK 0 10.897 0.429 -1.991 0.00 0.00 C+0 HETATM 66 C UNK 0 12.199 0.078 -1.416 0.00 0.00 C+0 HETATM 67 C UNK 0 12.935 1.083 -0.597 0.00 0.00 C+0 HETATM 68 C UNK 0 14.229 0.388 -0.146 0.00 0.00 C+0 HETATM 69 C UNK 0 15.063 1.294 0.713 0.00 0.00 C+0 HETATM 70 O UNK 0 14.991 0.942 2.057 0.00 0.00 O+0 HETATM 71 C UNK 0 16.259 0.605 2.505 0.00 0.00 C+0 HETATM 72 C UNK 0 14.604 2.718 0.478 0.00 0.00 C+0 HETATM 73 C UNK 0 14.377 2.853 -1.021 0.00 0.00 C+0 HETATM 74 C UNK 0 14.264 4.311 -1.352 0.00 0.00 C+0 HETATM 75 O UNK 0 13.274 2.152 -1.442 0.00 0.00 O+0 HETATM 76 O UNK 0 6.131 -0.769 1.404 0.00 0.00 O+0 HETATM 77 C UNK 0 5.133 -1.617 1.745 0.00 0.00 C+0 HETATM 78 O UNK 0 5.240 -2.111 2.930 0.00 0.00 O+0 HETATM 79 C UNK 0 3.978 -2.039 0.987 0.00 0.00 C+0 HETATM 80 C UNK 0 4.039 -2.581 -0.219 0.00 0.00 C+0 HETATM 81 C UNK 0 4.949 -3.657 -0.567 0.00 0.00 C+0 HETATM 82 C UNK 0 5.678 -3.607 -1.862 0.00 0.00 C+0 HETATM 83 C UNK 0 5.133 -4.693 0.249 0.00 0.00 C+0 HETATM 84 C UNK 0 4.036 -5.200 1.118 0.00 0.00 C+0 HETATM 85 C UNK 0 3.326 -6.348 0.457 0.00 0.00 C+0 HETATM 86 O UNK 0 4.248 -7.152 -0.135 0.00 0.00 O+0 HETATM 87 C UNK 0 4.299 -8.451 0.289 0.00 0.00 C+0 HETATM 88 O UNK 0 3.890 -9.219 -0.802 0.00 0.00 O+0 HETATM 89 C UNK 0 4.894 -9.713 -1.581 0.00 0.00 C+0 HETATM 90 C UNK 0 6.041 -8.765 -1.648 0.00 0.00 C+0 HETATM 91 O UNK 0 6.945 -9.078 -2.664 0.00 0.00 O+0 HETATM 92 C UNK 0 6.716 -8.707 -0.296 0.00 0.00 C+0 HETATM 93 O UNK 0 7.399 -7.541 -0.056 0.00 0.00 O+0 HETATM 94 C UNK 0 8.742 -7.827 0.155 0.00 0.00 C+0 HETATM 95 C UNK 0 5.636 -8.957 0.732 0.00 0.00 C+0 HETATM 96 O UNK 0 6.010 -8.524 1.984 0.00 0.00 O+0 HETATM 97 C UNK 0 6.125 -9.563 2.907 0.00 0.00 C+0 HETATM 98 C UNK 0 2.291 -5.792 -0.489 0.00 0.00 C+0 HETATM 99 C UNK 0 1.065 -5.365 0.294 0.00 0.00 C+0 HETATM 100 C UNK 0 0.782 -6.385 1.324 0.00 0.00 C+0 HETATM 101 C UNK 0 0.258 -7.544 0.934 0.00 0.00 C+0 HETATM 102 C UNK 0 -0.635 -7.486 -0.280 0.00 0.00 C+0 HETATM 103 C UNK 0 -1.056 -6.030 -0.399 0.00 0.00 C+0 HETATM 104 C UNK 0 -1.839 -5.605 0.820 0.00 0.00 C+0 HETATM 105 C UNK 0 -3.321 -5.459 0.535 0.00 0.00 C+0 HETATM 106 O UNK 0 -3.535 -6.019 -0.720 0.00 0.00 O+0 HETATM 107 C UNK 0 -4.348 -7.128 -0.720 0.00 0.00 C+0 HETATM 108 C UNK 0 -3.735 -4.003 0.559 0.00 0.00 C+0 HETATM 109 C UNK 0 -4.347 -3.662 -0.757 0.00 0.00 C+0 HETATM 110 O UNK 0 -5.653 -4.186 -0.776 0.00 0.00 O+0 HETATM 111 C UNK 0 -4.408 -2.142 -0.978 0.00 0.00 C+0 HETATM 112 C UNK 0 -5.486 -1.507 -0.116 0.00 0.00 C+0 HETATM 113 O UNK 0 -4.816 -0.738 0.827 0.00 0.00 O+0 HETATM 114 C UNK 0 -6.495 -0.748 -0.929 0.00 0.00 C+0 HETATM 115 C UNK 0 -5.923 -0.237 -2.236 0.00 0.00 C+0 HETATM 116 O UNK 0 0.040 -5.203 -0.627 0.00 0.00 O+0 HETATM 117 O UNK 0 -0.359 4.856 -1.307 0.00 0.00 O+0 HETATM 118 C UNK 0 -13.978 -1.188 0.936 0.00 0.00 C+0 HETATM 119 H UNK 0 -14.064 -5.091 2.606 0.00 0.00 H+0 HETATM 120 H UNK 0 -14.661 -3.467 3.087 0.00 0.00 H+0 HETATM 121 H UNK 0 -15.639 -4.512 1.954 0.00 0.00 H+0 HETATM 122 H UNK 0 -15.629 -2.409 1.437 0.00 0.00 H+0 HETATM 123 H UNK 0 -14.545 -3.029 -1.347 0.00 0.00 H+0 HETATM 124 H UNK 0 -16.180 -3.127 -0.660 0.00 0.00 H+0 HETATM 125 H UNK 0 -16.250 -0.640 -0.437 0.00 0.00 H+0 HETATM 126 H UNK 0 -15.660 -1.901 -3.109 0.00 0.00 H+0 HETATM 127 H UNK 0 -16.326 -0.225 -2.926 0.00 0.00 H+0 HETATM 128 H UNK 0 -17.244 -1.634 -2.250 0.00 0.00 H+0 HETATM 129 H UNK 0 -13.000 -1.817 -0.857 0.00 0.00 H+0 HETATM 130 H UNK 0 -12.777 1.156 -0.033 0.00 0.00 H+0 HETATM 131 H UNK 0 -11.983 0.391 -1.394 0.00 0.00 H+0 HETATM 132 H UNK 0 -10.574 0.973 0.680 0.00 0.00 H+0 HETATM 133 H UNK 0 -11.379 -0.327 1.541 0.00 0.00 H+0 HETATM 134 H UNK 0 -9.793 -0.840 -1.064 0.00 0.00 H+0 HETATM 135 H UNK 0 -10.991 -2.666 -1.016 0.00 0.00 H+0 HETATM 136 H UNK 0 -11.492 -2.510 0.708 0.00 0.00 H+0 HETATM 137 H UNK 0 -9.878 -3.184 0.308 0.00 0.00 H+0 HETATM 138 H UNK 0 -8.318 -2.096 0.497 0.00 0.00 H+0 HETATM 139 H UNK 0 -8.539 -1.547 2.772 0.00 0.00 H+0 HETATM 140 H UNK 0 -7.037 -0.461 1.697 0.00 0.00 H+0 HETATM 141 H UNK 0 -7.622 1.419 2.554 0.00 0.00 H+0 HETATM 142 H UNK 0 -8.592 2.026 1.228 0.00 0.00 H+0 HETATM 143 H UNK 0 -9.260 0.827 2.499 0.00 0.00 H+0 HETATM 144 H UNK 0 -8.035 0.677 -0.888 0.00 0.00 H+0 HETATM 145 H UNK 0 -3.927 2.096 2.206 0.00 0.00 H+0 HETATM 146 H UNK 0 -5.764 3.094 3.334 0.00 0.00 H+0 HETATM 147 H UNK 0 -8.235 4.400 1.054 0.00 0.00 H+0 HETATM 148 H UNK 0 -7.965 4.316 2.803 0.00 0.00 H+0 HETATM 149 H UNK 0 -7.737 5.871 1.987 0.00 0.00 H+0 HETATM 150 H UNK 0 -6.012 5.817 0.100 0.00 0.00 H+0 HETATM 151 H UNK 0 -3.702 5.642 2.054 0.00 0.00 H+0 HETATM 152 H UNK 0 -3.565 4.409 0.815 0.00 0.00 H+0 HETATM 153 H UNK 0 -2.538 6.948 0.680 0.00 0.00 H+0 HETATM 154 H UNK 0 -2.836 8.718 0.512 0.00 0.00 H+0 HETATM 155 H UNK 0 -3.930 9.253 -3.290 0.00 0.00 H+0 HETATM 156 H UNK 0 -4.707 7.995 -2.326 0.00 0.00 H+0 HETATM 157 H UNK 0 -6.444 9.682 -2.338 0.00 0.00 H+0 HETATM 158 H UNK 0 -6.018 11.626 -3.056 0.00 0.00 H+0 HETATM 159 H UNK 0 -4.848 11.439 -0.440 0.00 0.00 H+0 HETATM 160 H UNK 0 -6.620 12.787 -0.593 0.00 0.00 H+0 HETATM 161 H UNK 0 -6.302 12.289 1.106 0.00 0.00 H+0 HETATM 162 H UNK 0 -7.944 12.275 0.452 0.00 0.00 H+0 HETATM 163 H UNK 0 -4.662 10.014 1.321 0.00 0.00 H+0 HETATM 164 H UNK 0 -5.525 8.563 2.743 0.00 0.00 H+0 HETATM 165 H UNK 0 -6.628 9.870 2.289 0.00 0.00 H+0 HETATM 166 H UNK 0 -7.264 8.190 2.266 0.00 0.00 H+0 HETATM 167 H UNK 0 -2.234 6.254 -1.791 0.00 0.00 H+0 HETATM 168 H UNK 0 -3.119 4.782 -1.334 0.00 0.00 H+0 HETATM 169 H UNK 0 -1.586 4.040 0.108 0.00 0.00 H+0 HETATM 170 H UNK 0 -1.117 5.622 1.823 0.00 0.00 H+0 HETATM 171 H UNK 0 0.171 7.634 1.403 0.00 0.00 H+0 HETATM 172 H UNK 0 -0.154 7.401 -1.439 0.00 0.00 H+0 HETATM 173 H UNK 0 1.554 7.513 -0.780 0.00 0.00 H+0 HETATM 174 H UNK 0 1.337 5.565 -2.135 0.00 0.00 H+0 HETATM 175 H UNK 0 1.362 3.757 -0.026 0.00 0.00 H+0 HETATM 176 H UNK 0 1.574 5.252 0.902 0.00 0.00 H+0 HETATM 177 H UNK 0 3.743 4.698 0.299 0.00 0.00 H+0 HETATM 178 H UNK 0 4.487 7.705 -0.974 0.00 0.00 H+0 HETATM 179 H UNK 0 5.226 6.134 -0.359 0.00 0.00 H+0 HETATM 180 H UNK 0 3.893 7.018 0.545 0.00 0.00 H+0 HETATM 181 H UNK 0 3.111 3.948 -2.584 0.00 0.00 H+0 HETATM 182 H UNK 0 2.549 2.894 -1.274 0.00 0.00 H+0 HETATM 183 H UNK 0 4.671 2.157 -2.152 0.00 0.00 H+0 HETATM 184 H UNK 0 6.322 4.093 -1.277 0.00 0.00 H+0 HETATM 185 H UNK 0 5.975 2.944 0.257 0.00 0.00 H+0 HETATM 186 H UNK 0 4.220 2.762 0.614 0.00 0.00 H+0 HETATM 187 H UNK 0 4.981 0.678 0.950 0.00 0.00 H+0 HETATM 188 H UNK 0 3.253 0.455 -0.398 0.00 0.00 H+0 HETATM 189 H UNK 0 7.082 1.365 -0.593 0.00 0.00 H+0 HETATM 190 H UNK 0 5.239 -0.329 -2.127 0.00 0.00 H+0 HETATM 191 H UNK 0 6.535 0.802 -2.727 0.00 0.00 H+0 HETATM 192 H UNK 0 6.959 -0.877 -2.192 0.00 0.00 H+0 HETATM 193 H UNK 0 7.013 -1.603 -0.301 0.00 0.00 H+0 HETATM 194 H UNK 0 8.416 0.418 1.529 0.00 0.00 H+0 HETATM 195 H UNK 0 8.002 -1.557 2.609 0.00 0.00 H+0 HETATM 196 H UNK 0 8.383 -2.555 1.157 0.00 0.00 H+0 HETATM 197 H UNK 0 9.730 -1.599 2.007 0.00 0.00 H+0 HETATM 198 H UNK 0 10.457 -0.512 0.540 0.00 0.00 H+0 HETATM 199 H UNK 0 9.209 -1.546 -1.754 0.00 0.00 H+0 HETATM 200 H UNK 0 8.885 0.854 -1.747 0.00 0.00 H+0 HETATM 201 H UNK 0 10.735 2.631 -0.929 0.00 0.00 H+0 HETATM 202 H UNK 0 9.030 2.721 -0.531 0.00 0.00 H+0 HETATM 203 H UNK 0 10.218 2.045 0.683 0.00 0.00 H+0 HETATM 204 H UNK 0 10.985 1.363 -2.615 0.00 0.00 H+0 HETATM 205 H UNK 0 10.518 -0.333 -2.720 0.00 0.00 H+0 HETATM 206 H UNK 0 12.863 -0.238 -2.296 0.00 0.00 H+0 HETATM 207 H UNK 0 12.170 -0.862 -0.793 0.00 0.00 H+0 HETATM 208 H UNK 0 12.413 1.447 0.277 0.00 0.00 H+0 HETATM 209 H UNK 0 13.913 -0.491 0.442 0.00 0.00 H+0 HETATM 210 H UNK 0 14.743 0.063 -1.065 0.00 0.00 H+0 HETATM 211 H UNK 0 16.110 1.216 0.354 0.00 0.00 H+0 HETATM 212 H UNK 0 16.259 0.318 3.565 0.00 0.00 H+0 HETATM 213 H UNK 0 16.693 -0.215 1.885 0.00 0.00 H+0 HETATM 214 H UNK 0 16.920 1.486 2.329 0.00 0.00 H+0 HETATM 215 H UNK 0 13.647 2.909 0.995 0.00 0.00 H+0 HETATM 216 H UNK 0 15.399 3.421 0.755 0.00 0.00 H+0 HETATM 217 H UNK 0 15.267 2.427 -1.556 0.00 0.00 H+0 HETATM 218 H UNK 0 13.901 4.854 -0.453 0.00 0.00 H+0 HETATM 219 H UNK 0 13.553 4.497 -2.176 0.00 0.00 H+0 HETATM 220 H UNK 0 15.267 4.729 -1.586 0.00 0.00 H+0 HETATM 221 H UNK 0 2.951 -1.918 1.393 0.00 0.00 H+0 HETATM 222 H UNK 0 3.361 -2.180 -0.994 0.00 0.00 H+0 HETATM 223 H UNK 0 5.448 -2.728 -2.465 0.00 0.00 H+0 HETATM 224 H UNK 0 6.776 -3.604 -1.604 0.00 0.00 H+0 HETATM 225 H UNK 0 5.455 -4.524 -2.439 0.00 0.00 H+0 HETATM 226 H UNK 0 6.077 -5.172 0.291 0.00 0.00 H+0 HETATM 227 H UNK 0 4.511 -5.576 2.054 0.00 0.00 H+0 HETATM 228 H UNK 0 3.350 -4.391 1.431 0.00 0.00 H+0 HETATM 229 H UNK 0 2.744 -6.873 1.273 0.00 0.00 H+0 HETATM 230 H UNK 0 3.547 -8.680 1.096 0.00 0.00 H+0 HETATM 231 H UNK 0 5.191 -10.753 -1.337 0.00 0.00 H+0 HETATM 232 H UNK 0 4.474 -9.781 -2.630 0.00 0.00 H+0 HETATM 233 H UNK 0 5.660 -7.751 -1.874 0.00 0.00 H+0 HETATM 234 H UNK 0 7.774 -9.474 -2.325 0.00 0.00 H+0 HETATM 235 H UNK 0 7.418 -9.565 -0.266 0.00 0.00 H+0 HETATM 236 H UNK 0 9.171 -8.324 -0.746 0.00 0.00 H+0 HETATM 237 H UNK 0 8.854 -8.600 0.971 0.00 0.00 H+0 HETATM 238 H UNK 0 9.337 -6.966 0.485 0.00 0.00 H+0 HETATM 239 H UNK 0 5.533 -10.083 0.813 0.00 0.00 H+0 HETATM 240 H UNK 0 5.160 -10.103 3.031 0.00 0.00 H+0 HETATM 241 H UNK 0 6.876 -10.308 2.646 0.00 0.00 H+0 HETATM 242 H UNK 0 6.359 -9.108 3.891 0.00 0.00 H+0 HETATM 243 H UNK 0 1.926 -6.559 -1.208 0.00 0.00 H+0 HETATM 244 H UNK 0 2.637 -4.924 -1.067 0.00 0.00 H+0 HETATM 245 H UNK 0 1.203 -4.400 0.811 0.00 0.00 H+0 HETATM 246 H UNK 0 0.979 -6.248 2.394 0.00 0.00 H+0 HETATM 247 H UNK 0 0.429 -8.475 1.418 0.00 0.00 H+0 HETATM 248 H UNK 0 -0.129 -7.791 -1.194 0.00 0.00 H+0 HETATM 249 H UNK 0 -1.543 -8.084 -0.129 0.00 0.00 H+0 HETATM 250 H UNK 0 -1.708 -5.957 -1.291 0.00 0.00 H+0 HETATM 251 H UNK 0 -1.422 -4.681 1.279 0.00 0.00 H+0 HETATM 252 H UNK 0 -1.721 -6.397 1.585 0.00 0.00 H+0 HETATM 253 H UNK 0 -3.884 -6.043 1.322 0.00 0.00 H+0 HETATM 254 H UNK 0 -4.422 -7.459 -1.793 0.00 0.00 H+0 HETATM 255 H UNK 0 -3.933 -7.963 -0.112 0.00 0.00 H+0 HETATM 256 H UNK 0 -5.381 -6.877 -0.423 0.00 0.00 H+0 HETATM 257 H UNK 0 -4.413 -3.874 1.423 0.00 0.00 H+0 HETATM 258 H UNK 0 -2.844 -3.365 0.793 0.00 0.00 H+0 HETATM 259 H UNK 0 -3.789 -4.155 -1.560 0.00 0.00 H+0 HETATM 260 H UNK 0 -5.934 -4.458 0.130 0.00 0.00 H+0 HETATM 261 H UNK 0 -3.414 -1.702 -0.820 0.00 0.00 H+0 HETATM 262 H UNK 0 -4.655 -2.049 -2.075 0.00 0.00 H+0 HETATM 263 H UNK 0 -5.974 -2.385 0.406 0.00 0.00 H+0 HETATM 264 H UNK 0 -3.857 -0.682 0.689 0.00 0.00 H+0 HETATM 265 H UNK 0 -7.257 -1.504 -1.240 0.00 0.00 H+0 HETATM 266 H UNK 0 -6.406 0.737 -2.450 0.00 0.00 H+0 HETATM 267 H UNK 0 -6.180 -0.882 -3.105 0.00 0.00 H+0 HETATM 268 H UNK 0 -4.835 -0.028 -2.182 0.00 0.00 H+0 HETATM 269 H UNK 0 -14.656 -0.345 1.221 0.00 0.00 H+0 HETATM 270 H UNK 0 -13.186 -1.201 1.686 0.00 0.00 H+0 CONECT 1 2 119 120 121 CONECT 2 1 3 CONECT 3 2 4 118 122 CONECT 4 3 5 123 124 CONECT 5 4 6 7 125 CONECT 6 5 126 127 128 CONECT 7 5 8 CONECT 8 7 9 118 129 CONECT 9 8 10 130 131 CONECT 10 9 11 132 133 CONECT 11 10 12 13 134 CONECT 12 11 135 136 137 CONECT 13 11 14 15 138 CONECT 14 13 139 CONECT 15 13 16 17 140 CONECT 16 15 141 142 143 CONECT 17 15 18 114 144 CONECT 18 17 19 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 145 CONECT 22 21 23 146 CONECT 23 22 24 25 CONECT 24 23 147 148 149 CONECT 25 23 26 150 CONECT 26 25 27 151 152 CONECT 27 26 28 40 153 CONECT 28 27 29 CONECT 29 28 30 37 154 CONECT 30 29 31 CONECT 31 30 32 155 156 CONECT 32 31 33 34 157 CONECT 33 32 158 CONECT 34 32 35 37 159 CONECT 35 34 36 CONECT 36 35 160 161 162 CONECT 37 34 38 29 163 CONECT 38 37 39 CONECT 39 38 164 165 166 CONECT 40 27 41 167 168 CONECT 41 40 42 117 169 CONECT 42 41 43 170 CONECT 43 42 44 171 CONECT 44 43 45 172 173 CONECT 45 44 46 117 174 CONECT 46 45 47 175 176 CONECT 47 46 48 50 177 CONECT 48 47 49 CONECT 49 48 178 179 180 CONECT 50 47 51 181 182 CONECT 51 50 52 53 183 CONECT 52 51 184 CONECT 53 51 54 185 186 CONECT 54 53 55 56 187 CONECT 55 54 188 CONECT 56 54 57 58 189 CONECT 57 56 190 191 192 CONECT 58 56 59 76 193 CONECT 59 58 60 61 194 CONECT 60 59 195 196 197 CONECT 61 59 62 63 198 CONECT 62 61 199 CONECT 63 61 64 65 200 CONECT 64 63 201 202 203 CONECT 65 63 66 204 205 CONECT 66 65 67 206 207 CONECT 67 66 68 75 208 CONECT 68 67 69 209 210 CONECT 69 68 70 72 211 CONECT 70 69 71 CONECT 71 70 212 213 214 CONECT 72 69 73 215 216 CONECT 73 72 74 75 217 CONECT 74 73 218 219 220 CONECT 75 73 67 CONECT 76 58 77 CONECT 77 76 78 79 CONECT 78 77 CONECT 79 77 80 221 CONECT 80 79 81 222 CONECT 81 80 82 83 CONECT 82 81 223 224 225 CONECT 83 81 84 226 CONECT 84 83 85 227 228 CONECT 85 84 86 98 229 CONECT 86 85 87 CONECT 87 86 88 95 230 CONECT 88 87 89 CONECT 89 88 90 231 232 CONECT 90 89 91 92 233 CONECT 91 90 234 CONECT 92 90 93 95 235 CONECT 93 92 94 CONECT 94 93 236 237 238 CONECT 95 92 96 87 239 CONECT 96 95 97 CONECT 97 96 240 241 242 CONECT 98 85 99 243 244 CONECT 99 98 100 116 245 CONECT 100 99 101 246 CONECT 101 100 102 247 CONECT 102 101 103 248 249 CONECT 103 102 104 116 250 CONECT 104 103 105 251 252 CONECT 105 104 106 108 253 CONECT 106 105 107 CONECT 107 106 254 255 256 CONECT 108 105 109 257 258 CONECT 109 108 110 111 259 CONECT 110 109 260 CONECT 111 109 112 261 262 CONECT 112 111 113 114 263 CONECT 113 112 264 CONECT 114 112 115 17 265 CONECT 115 114 266 267 268 CONECT 116 103 99 CONECT 117 45 41 CONECT 118 8 3 269 270 CONECT 119 1 CONECT 120 1 CONECT 121 1 CONECT 122 3 CONECT 123 4 CONECT 124 4 CONECT 125 5 CONECT 126 6 CONECT 127 6 CONECT 128 6 CONECT 129 8 CONECT 130 9 CONECT 131 9 CONECT 132 10 CONECT 133 10 CONECT 134 11 CONECT 135 12 CONECT 136 12 CONECT 137 12 CONECT 138 13 CONECT 139 14 CONECT 140 15 CONECT 141 16 CONECT 142 16 CONECT 143 16 CONECT 144 17 CONECT 145 21 CONECT 146 22 CONECT 147 24 CONECT 148 24 CONECT 149 24 CONECT 150 25 CONECT 151 26 CONECT 152 26 CONECT 153 27 CONECT 154 29 CONECT 155 31 CONECT 156 31 CONECT 157 32 CONECT 158 33 CONECT 159 34 CONECT 160 36 CONECT 161 36 CONECT 162 36 CONECT 163 37 CONECT 164 39 CONECT 165 39 CONECT 166 39 CONECT 167 40 CONECT 168 40 CONECT 169 41 CONECT 170 42 CONECT 171 43 CONECT 172 44 CONECT 173 44 CONECT 174 45 CONECT 175 46 CONECT 176 46 CONECT 177 47 CONECT 178 49 CONECT 179 49 CONECT 180 49 CONECT 181 50 CONECT 182 50 CONECT 183 51 CONECT 184 52 CONECT 185 53 CONECT 186 53 CONECT 187 54 CONECT 188 55 CONECT 189 56 CONECT 190 57 CONECT 191 57 CONECT 192 57 CONECT 193 58 CONECT 194 59 CONECT 195 60 CONECT 196 60 CONECT 197 60 CONECT 198 61 CONECT 199 62 CONECT 200 63 CONECT 201 64 CONECT 202 64 CONECT 203 64 CONECT 204 65 CONECT 205 65 CONECT 206 66 CONECT 207 66 CONECT 208 67 CONECT 209 68 CONECT 210 68 CONECT 211 69 CONECT 212 71 CONECT 213 71 CONECT 214 71 CONECT 215 72 CONECT 216 72 CONECT 217 73 CONECT 218 74 CONECT 219 74 CONECT 220 74 CONECT 221 79 CONECT 222 80 CONECT 223 82 CONECT 224 82 CONECT 225 82 CONECT 226 83 CONECT 227 84 CONECT 228 84 CONECT 229 85 CONECT 230 87 CONECT 231 89 CONECT 232 89 CONECT 233 90 CONECT 234 91 CONECT 235 92 CONECT 236 94 CONECT 237 94 CONECT 238 94 CONECT 239 95 CONECT 240 97 CONECT 241 97 CONECT 242 97 CONECT 243 98 CONECT 244 98 CONECT 245 99 CONECT 246 100 CONECT 247 101 CONECT 248 102 CONECT 249 102 CONECT 250 103 CONECT 251 104 CONECT 252 104 CONECT 253 105 CONECT 254 107 CONECT 255 107 CONECT 256 107 CONECT 257 108 CONECT 258 108 CONECT 259 109 CONECT 260 110 CONECT 261 111 CONECT 262 111 CONECT 263 112 CONECT 264 113 CONECT 265 114 CONECT 266 115 CONECT 267 115 CONECT 268 115 CONECT 269 118 CONECT 270 118 MASTER 0 0 0 0 0 0 0 0 270 0 552 0 END SMILES for NP0005795 (Ankaraholide A)[H]O[C@@]([H])([C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])O[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(OC([H])([H])[H])C1([H])[H])[C@]([H])(C([H])([H])[H])[C@@]1([H])OC(=O)\C([H])=C(\[H])/C(=C([H])\C([H])([H])[C@]([H])(O[C@@]2([H])OC([H])([H])[C@]([H])(O[H])[C@@]([H])(OC([H])([H])[H])[C@@]2([H])OC([H])([H])[H])C([H])([H])[C@@]2([H])O[C@@]([H])(C([H])([H])C([H])=C2[H])C([H])([H])[C@]([H])(OC([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)\C([H])=C(\[H])/C(=C([H])\C([H])([H])[C@]([H])(O[C@@]2([H])OC([H])([H])[C@]([H])(O[H])[C@@]([H])(OC([H])([H])[H])[C@@]2([H])OC([H])([H])[H])C([H])([H])[C@@]2([H])O[C@@]([H])(C([H])([H])C([H])=C2[H])C([H])([H])[C@]([H])(OC([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])[C@]1([H])C([H])([H])[H])/C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])O[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(OC([H])([H])[H])C1([H])[H])/C([H])([H])[H] INCHI for NP0005795 (Ankaraholide A)InChI=1S/C90H152O28/c1-51-25-31-69(115-89-87(107-17)85(105-15)77(95)49-109-89)43-63-21-19-23-65(113-63)45-73(103-13)40-62(92)42-76(94)58(8)84(60(10)82(100)54(4)30-34-68-48-72(102-12)38-56(6)112-68)118-80(98)36-28-52(2)26-32-70(116-90-88(108-18)86(106-16)78(96)50-110-90)44-64-22-20-24-66(114-64)46-74(104-14)39-61(91)41-75(93)57(7)83(117-79(97)35-27-51)59(9)81(99)53(3)29-33-67-47-71(101-11)37-55(5)111-67/h19-22,25-28,35-36,53-78,81-96,99-100H,23-24,29-34,37-50H2,1-18H3/b35-27-,36-28-,51-25-,52-26-/t53-,54-,55-,56-,57-,58-,59-,60-,61+,62+,63-,64-,65-,66-,67-,68-,69-,70-,71+,72+,73+,74+,75+,76+,77-,78-,81-,82-,83-,84-,85+,86+,87+,88+,89+,90+/m0/s1 3D Structure for NP0005795 (Ankaraholide A) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C90H152O28 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1682.1780 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1681.04701 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,3S,5Z,7Z,11S,12S,13R,15S,17R,19S,23R,25S,27Z,29Z,33S,34S,35R,37S,39R,41S)-13,15,35,37-tetrahydroxy-3,25-bis({[(2R,3R,4R,5S)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy})-11,33-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,28,34-tetramethyl-10,32,45,46-tetraoxatricyclo[39.3.1.1^{19,23}]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,3S,5Z,7Z,11S,12S,13R,15S,17R,19S,23R,25S,27Z,29Z,33S,34S,35R,37S,39R,41S)-13,15,35,37-tetrahydroxy-3,25-bis({[(2R,3R,4R,5S)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy})-11,33-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,28,34-tetramethyl-10,32,45,46-tetraoxatricyclo[39.3.1.1^{19,23}]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CO[C@@H]1C[C@H](C)O[C@@H](CC[C@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)C=CC(C)=CC[C@@H](C[C@H]3O[C@@H](CC=C3)C[C@@H](C[C@@H](O)C[C@@H](O)[C@H](C)[C@H](OC(=O)C=CC(C)=CC[C@@H](C[C@H]3O[C@@H](CC=C3)C[C@@H](C[C@@H](O)C[C@@H](O)[C@@H]2C)OC)O[C@H]2OC[C@H](O)[C@@H](OC)[C@H]2OC)[C@@H](C)[C@@H](O)[C@@H](C)CC[C@H]2C[C@@H](C[C@H](C)O2)OC)OC)O[C@H]2OC[C@H](O)[C@@H](OC)[C@H]2OC)C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C90H152O28/c1-51-25-31-69(115-89-87(107-17)85(105-15)77(95)49-109-89)43-63-21-19-23-65(113-63)45-73(103-13)40-62(92)42-76(94)58(8)84(60(10)82(100)54(4)30-34-68-48-72(102-12)38-56(6)112-68)118-80(98)36-28-52(2)26-32-70(116-90-88(108-18)86(106-16)78(96)50-110-90)44-64-22-20-24-66(114-64)46-74(104-14)39-61(91)41-75(93)57(7)83(117-79(97)35-27-51)59(9)81(99)53(3)29-33-67-47-71(101-11)37-55(5)111-67/h19-22,25-28,35-36,53-78,81-96,99-100H,23-24,29-34,37-50H2,1-18H3/b35-27-,36-28-,51-25-,52-26-/t53-,54-,55-,56-,57-,58-,59-,60-,61+,62+,63-,64-,65-,66-,67-,68-,69-,70-,71+,72+,73+,74+,75+,76+,77-,78-,81-,82-,83-,84-,85+,86+,87+,88+,89+,90+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | PMOHGLKKBUNONX-YGZACBEASA-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 | NPA027366 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||
