Showing NP-Card for Saponaceolide M (NP0012754)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 22:02:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:12:37 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0012754 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Saponaceolide M | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Saponaceolide M is found in Tricholoma terreum. Saponaceolide M was first documented in 2014 (PMID: 24753190). Based on a literature review very few articles have been published on (1S)-1-[(1S,3R)-3-{2-[(1S,2S,4R,5'S)-4-hydroxy-1,5,5-trimethyl-8-oxo-3,6-dioxaspiro[bicyclo[2.2.2]Octane-2,2'-oxane]-5'-yl]ethyl}-2,2-dimethyl-6-methylidenecyclohexyl]-2-(2-oxooxolan-3-ylidene)ethyl acetate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0012754 (Saponaceolide M)Mrv1652307012122003D 87 91 0 0 0 0 999 V2000 -4.4459 2.0555 -2.5353 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5147 1.5443 -1.7596 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2413 2.2687 -1.5297 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1217 1.2996 -1.8487 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1967 0.1596 -0.8408 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9184 0.5955 0.5350 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3952 1.1880 0.8140 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6458 0.4386 0.6996 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0982 -0.1454 -0.5683 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5789 -0.0611 -0.8587 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4947 0.0970 0.2866 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9124 0.5005 1.4661 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7908 1.2977 1.2625 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4839 1.0390 -0.1185 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7416 0.7177 0.3326 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5850 1.7827 0.1045 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6203 0.3575 1.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0775 1.0443 2.6429 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8757 -0.9332 2.0006 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2456 -1.2042 0.6217 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3282 -2.3710 0.7675 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2392 -1.4750 -0.3029 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2640 -0.5601 -0.3486 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7182 -0.2534 -1.7593 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4946 -0.9883 0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5022 -0.5916 -1.0517 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4991 -1.8295 -0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3265 -1.1043 -2.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7324 0.2157 -1.0905 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5046 0.4832 0.1379 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8605 -0.6794 0.9516 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9549 -1.3781 0.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3688 -2.5950 1.5995 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8840 -2.3915 1.6737 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.2137 -1.7731 0.4547 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0523 -1.2491 -0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0220 -0.7686 -1.3178 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7318 1.1425 -0.2276 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0854 2.3960 0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3481 3.0665 -0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2813 3.0123 0.9716 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2746 3.0241 -3.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3695 1.5143 -2.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1922 2.6937 -0.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1591 3.0781 -2.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3302 0.8629 -2.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1504 1.7770 -1.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4253 -0.5725 -1.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0120 -0.3217 1.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6786 1.3632 0.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5466 2.1615 0.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3238 1.6010 1.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5931 -0.4519 1.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6198 0.4051 -1.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7622 -1.2182 -0.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8586 -1.0385 -1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7704 0.6915 -1.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4539 1.6612 2.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0054 2.1736 0.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4447 2.5107 0.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5608 -1.7573 2.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0703 -0.7410 2.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3988 -2.0267 1.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8115 -3.0821 1.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1526 -2.8989 -0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3019 0.6954 -1.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4735 -1.0466 -2.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9044 -0.2418 -2.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4293 -0.5453 -0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5028 -0.6056 1.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6587 -2.0737 0.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5064 -2.3231 -0.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7984 -2.5732 -0.7587 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2507 -1.7783 0.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8226 -0.4320 -3.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2766 -1.3260 -2.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8909 -2.0765 -2.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4427 -0.3141 -1.8018 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0137 1.2529 0.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1928 -0.9993 1.7775 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8990 -2.5747 2.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1996 -3.5210 1.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1391 -1.7486 2.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3945 -3.3626 1.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0647 3.1333 0.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7994 2.5685 -1.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1433 4.1331 -0.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 1 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 1 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 1 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 6 0 0 0 23 25 1 0 0 0 0 5 26 1 0 0 0 0 26 27 1 1 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 30 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 29 2 1 0 0 0 0 36 32 1 0 0 0 0 13 8 1 0 0 0 0 23 15 1 0 0 0 0 20 11 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 46 1 0 0 0 0 4 47 1 0 0 0 0 5 48 1 6 0 0 0 6 49 1 0 0 0 0 6 50 1 0 0 0 0 7 51 1 0 0 0 0 7 52 1 0 0 0 0 8 53 1 1 0 0 0 9 54 1 0 0 0 0 9 55 1 0 0 0 0 10 56 1 0 0 0 0 10 57 1 0 0 0 0 13 58 1 0 0 0 0 13 59 1 0 0 0 0 16 60 1 0 0 0 0 19 61 1 0 0 0 0 19 62 1 0 0 0 0 21 63 1 0 0 0 0 21 64 1 0 0 0 0 21 65 1 0 0 0 0 24 66 1 0 0 0 0 24 67 1 0 0 0 0 24 68 1 0 0 0 0 25 69 1 0 0 0 0 25 70 1 0 0 0 0 25 71 1 0 0 0 0 27 72 1 0 0 0 0 27 73 1 0 0 0 0 27 74 1 0 0 0 0 28 75 1 0 0 0 0 28 76 1 0 0 0 0 28 77 1 0 0 0 0 29 78 1 6 0 0 0 30 79 1 1 0 0 0 31 80 1 0 0 0 0 33 81 1 0 0 0 0 33 82 1 0 0 0 0 34 83 1 0 0 0 0 34 84 1 0 0 0 0 40 85 1 0 0 0 0 40 86 1 0 0 0 0 40 87 1 0 0 0 0 M END 3D MOL for NP0012754 (Saponaceolide M)RDKit 3D 87 91 0 0 0 0 0 0 0 0999 V2000 -4.4459 2.0555 -2.5353 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5147 1.5443 -1.7596 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2413 2.2687 -1.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1217 1.2996 -1.8487 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1967 0.1596 -0.8408 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9184 0.5955 0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3952 1.1880 0.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6458 0.4386 0.6996 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0982 -0.1454 -0.5683 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5789 -0.0611 -0.8587 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4947 0.0970 0.2866 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9124 0.5005 1.4661 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7908 1.2977 1.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4839 1.0390 -0.1185 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7416 0.7177 0.3326 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5850 1.7827 0.1045 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6203 0.3575 1.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0775 1.0443 2.6429 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8757 -0.9332 2.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2456 -1.2042 0.6217 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3282 -2.3710 0.7675 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2392 -1.4750 -0.3029 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2640 -0.5601 -0.3486 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7182 -0.2534 -1.7593 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4946 -0.9883 0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5022 -0.5916 -1.0517 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4991 -1.8295 -0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3265 -1.1043 -2.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7324 0.2157 -1.0905 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5046 0.4832 0.1379 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8605 -0.6794 0.9516 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9549 -1.3781 0.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3688 -2.5950 1.5995 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8840 -2.3915 1.6737 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2137 -1.7731 0.4547 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0523 -1.2491 -0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0220 -0.7686 -1.3178 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7318 1.1425 -0.2276 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0854 2.3960 0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3481 3.0665 -0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2813 3.0123 0.9716 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2746 3.0241 -3.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3695 1.5143 -2.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1922 2.6937 -0.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1591 3.0781 -2.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3302 0.8629 -2.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1504 1.7770 -1.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4253 -0.5725 -1.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0120 -0.3217 1.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6786 1.3632 0.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5466 2.1615 0.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3238 1.6010 1.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5931 -0.4519 1.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6198 0.4051 -1.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7622 -1.2182 -0.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8586 -1.0385 -1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7704 0.6915 -1.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4539 1.6612 2.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0054 2.1736 0.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4447 2.5107 0.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5608 -1.7573 2.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0703 -0.7410 2.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3988 -2.0267 1.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8115 -3.0821 1.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1526 -2.8989 -0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3019 0.6954 -1.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4735 -1.0466 -2.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9044 -0.2418 -2.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4293 -0.5453 -0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5028 -0.6056 1.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6587 -2.0737 0.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5064 -2.3231 -0.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7984 -2.5732 -0.7587 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2507 -1.7783 0.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8226 -0.4320 -3.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2766 -1.3260 -2.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8909 -2.0765 -2.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4427 -0.3141 -1.8018 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0137 1.2529 0.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1928 -0.9993 1.7775 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8990 -2.5747 2.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1996 -3.5210 1.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1391 -1.7486 2.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3945 -3.3626 1.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0647 3.1333 0.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7994 2.5685 -1.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1433 4.1331 -0.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 1 12 13 1 0 11 14 1 0 14 15 1 0 15 16 1 1 15 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 1 20 22 1 0 22 23 1 0 23 24 1 6 23 25 1 0 5 26 1 0 26 27 1 1 26 28 1 0 26 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 2 0 30 38 1 0 38 39 1 0 39 40 1 0 39 41 2 0 29 2 1 0 36 32 1 0 13 8 1 0 23 15 1 0 20 11 1 0 1 42 1 0 1 43 1 0 3 44 1 0 3 45 1 0 4 46 1 0 4 47 1 0 5 48 1 6 6 49 1 0 6 50 1 0 7 51 1 0 7 52 1 0 8 53 1 1 9 54 1 0 9 55 1 0 10 56 1 0 10 57 1 0 13 58 1 0 13 59 1 0 16 60 1 0 19 61 1 0 19 62 1 0 21 63 1 0 21 64 1 0 21 65 1 0 24 66 1 0 24 67 1 0 24 68 1 0 25 69 1 0 25 70 1 0 25 71 1 0 27 72 1 0 27 73 1 0 27 74 1 0 28 75 1 0 28 76 1 0 28 77 1 0 29 78 1 6 30 79 1 1 31 80 1 0 33 81 1 0 33 82 1 0 34 83 1 0 34 84 1 0 40 85 1 0 40 86 1 0 40 87 1 0 M END 3D SDF for NP0012754 (Saponaceolide M)Mrv1652307012122003D 87 91 0 0 0 0 999 V2000 -4.4459 2.0555 -2.5353 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5147 1.5443 -1.7596 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2413 2.2687 -1.5297 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1217 1.2996 -1.8487 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1967 0.1596 -0.8408 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9184 0.5955 0.5350 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3952 1.1880 0.8140 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6458 0.4386 0.6996 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0982 -0.1454 -0.5683 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5789 -0.0611 -0.8587 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4947 0.0970 0.2866 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9124 0.5005 1.4661 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7908 1.2977 1.2625 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4839 1.0390 -0.1185 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7416 0.7177 0.3326 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5850 1.7827 0.1045 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6203 0.3575 1.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0775 1.0443 2.6429 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8757 -0.9332 2.0006 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2456 -1.2042 0.6217 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3282 -2.3710 0.7675 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2392 -1.4750 -0.3029 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2640 -0.5601 -0.3486 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7182 -0.2534 -1.7593 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4946 -0.9883 0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5022 -0.5916 -1.0517 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4991 -1.8295 -0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3265 -1.1043 -2.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7324 0.2157 -1.0905 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5046 0.4832 0.1379 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8605 -0.6794 0.9516 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9549 -1.3781 0.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3688 -2.5950 1.5995 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8840 -2.3915 1.6737 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.2137 -1.7731 0.4547 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0523 -1.2491 -0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0220 -0.7686 -1.3178 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7318 1.1425 -0.2276 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0854 2.3960 0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3481 3.0665 -0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2813 3.0123 0.9716 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2746 3.0241 -3.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3695 1.5143 -2.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1922 2.6937 -0.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1591 3.0781 -2.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3302 0.8629 -2.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1504 1.7770 -1.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4253 -0.5725 -1.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0120 -0.3217 1.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6786 1.3632 0.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5466 2.1615 0.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3238 1.6010 1.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5931 -0.4519 1.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6198 0.4051 -1.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7622 -1.2182 -0.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8586 -1.0385 -1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7704 0.6915 -1.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4539 1.6612 2.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0054 2.1736 0.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4447 2.5107 0.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5608 -1.7573 2.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0703 -0.7410 2.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3988 -2.0267 1.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8115 -3.0821 1.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1526 -2.8989 -0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3019 0.6954 -1.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4735 -1.0466 -2.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9044 -0.2418 -2.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4293 -0.5453 -0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5028 -0.6056 1.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6587 -2.0737 0.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5064 -2.3231 -0.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7984 -2.5732 -0.7587 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2507 -1.7783 0.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8226 -0.4320 -3.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2766 -1.3260 -2.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8909 -2.0765 -2.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4427 -0.3141 -1.8018 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0137 1.2529 0.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1928 -0.9993 1.7775 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8990 -2.5747 2.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1996 -3.5210 1.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1391 -1.7486 2.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3945 -3.3626 1.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0647 3.1333 0.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7994 2.5685 -1.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1433 4.1331 -0.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 1 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 1 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 1 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 6 0 0 0 23 25 1 0 0 0 0 5 26 1 0 0 0 0 26 27 1 1 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 30 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 29 2 1 0 0 0 0 36 32 1 0 0 0 0 13 8 1 0 0 0 0 23 15 1 0 0 0 0 20 11 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 46 1 0 0 0 0 4 47 1 0 0 0 0 5 48 1 6 0 0 0 6 49 1 0 0 0 0 6 50 1 0 0 0 0 7 51 1 0 0 0 0 7 52 1 0 0 0 0 8 53 1 1 0 0 0 9 54 1 0 0 0 0 9 55 1 0 0 0 0 10 56 1 0 0 0 0 10 57 1 0 0 0 0 13 58 1 0 0 0 0 13 59 1 0 0 0 0 16 60 1 0 0 0 0 19 61 1 0 0 0 0 19 62 1 0 0 0 0 21 63 1 0 0 0 0 21 64 1 0 0 0 0 21 65 1 0 0 0 0 24 66 1 0 0 0 0 24 67 1 0 0 0 0 24 68 1 0 0 0 0 25 69 1 0 0 0 0 25 70 1 0 0 0 0 25 71 1 0 0 0 0 27 72 1 0 0 0 0 27 73 1 0 0 0 0 27 74 1 0 0 0 0 28 75 1 0 0 0 0 28 76 1 0 0 0 0 28 77 1 0 0 0 0 29 78 1 6 0 0 0 30 79 1 1 0 0 0 31 80 1 0 0 0 0 33 81 1 0 0 0 0 33 82 1 0 0 0 0 34 83 1 0 0 0 0 34 84 1 0 0 0 0 40 85 1 0 0 0 0 40 86 1 0 0 0 0 40 87 1 0 0 0 0 M END > <DATABASE_ID> NP0012754 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]12O[C@]3(OC([H])([H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4([H])C([H])([H])C([H])([H])C(=C([H])[H])[C@]([H])([C@@]([H])(OC(=O)C([H])([H])[H])C(\[H])=C5/C(=O)OC([H])([H])C5([H])[H])C4(C([H])([H])[H])C([H])([H])[H])C([H])([H])C3([H])[H])[C@](OC1(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2=O > <INCHI_IDENTIFIER> InChI=1S/C32H46O9/c1-19-8-10-23(28(3,4)26(19)24(39-20(2)33)16-22-13-15-37-27(22)35)11-9-21-12-14-31(38-18-21)30(7)17-25(34)32(36,41-31)29(5,6)40-30/h16,21,23-24,26,36H,1,8-15,17-18H2,2-7H3/b22-16-/t21-,23-,24-,26+,30-,31-,32-/m0/s1 > <INCHI_KEY> CGNKJJBWOWSOJZ-OPNMGSMRSA-N > <FORMULA> C32H46O9 > <MOLECULAR_WEIGHT> 574.711 > <EXACT_MASS> 574.314183061 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 87 > <JCHEM_AVERAGE_POLARIZABILITY> 62.54245601461262 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1S)-1-[(1S,3R)-3-{2-[(1S,2S,4R,5'S)-4-hydroxy-1,5,5-trimethyl-8-oxo-3,6-dioxaspiro[bicyclo[2.2.2]octane-2,2'-oxane]-5'-yl]ethyl}-2,2-dimethyl-6-methylidenecyclohexyl]-2-[(3Z)-2-oxooxolan-3-ylidene]ethyl acetate > <ALOGPS_LOGP> 3.75 > <JCHEM_LOGP> 5.268768062666665 > <ALOGPS_LOGS> -5.83 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.35093293951429 > <JCHEM_PKA_STRONGEST_ACIDIC> 9.275110121017006 > <JCHEM_PKA_STRONGEST_BASIC> -3.9234853680232873 > <JCHEM_POLAR_SURFACE_AREA> 117.59 > <JCHEM_REFRACTIVITY> 149.92590000000004 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 8.55e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S)-1-[(1S,3R)-3-{2-[(1S,2S,4R,5'S)-4-hydroxy-1,5,5-trimethyl-8-oxo-3,6-dioxaspiro[bicyclo[2.2.2]octane-2,2'-oxane]-5'-yl]ethyl}-2,2-dimethyl-6-methylidenecyclohexyl]-2-[(3Z)-2-oxooxolan-3-ylidene]ethyl acetate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0012754 (Saponaceolide M)RDKit 3D 87 91 0 0 0 0 0 0 0 0999 V2000 -4.4459 2.0555 -2.5353 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5147 1.5443 -1.7596 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2413 2.2687 -1.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1217 1.2996 -1.8487 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1967 0.1596 -0.8408 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9184 0.5955 0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3952 1.1880 0.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6458 0.4386 0.6996 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0982 -0.1454 -0.5683 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5789 -0.0611 -0.8587 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4947 0.0970 0.2866 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9124 0.5005 1.4661 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7908 1.2977 1.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4839 1.0390 -0.1185 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7416 0.7177 0.3326 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5850 1.7827 0.1045 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6203 0.3575 1.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0775 1.0443 2.6429 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8757 -0.9332 2.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2456 -1.2042 0.6217 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3282 -2.3710 0.7675 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2392 -1.4750 -0.3029 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2640 -0.5601 -0.3486 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7182 -0.2534 -1.7593 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4946 -0.9883 0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5022 -0.5916 -1.0517 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4991 -1.8295 -0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3265 -1.1043 -2.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7324 0.2157 -1.0905 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5046 0.4832 0.1379 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8605 -0.6794 0.9516 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9549 -1.3781 0.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3688 -2.5950 1.5995 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8840 -2.3915 1.6737 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2137 -1.7731 0.4547 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0523 -1.2491 -0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0220 -0.7686 -1.3178 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7318 1.1425 -0.2276 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0854 2.3960 0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3481 3.0665 -0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2813 3.0123 0.9716 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2746 3.0241 -3.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3695 1.5143 -2.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1922 2.6937 -0.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1591 3.0781 -2.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3302 0.8629 -2.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1504 1.7770 -1.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4253 -0.5725 -1.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0120 -0.3217 1.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6786 1.3632 0.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5466 2.1615 0.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3238 1.6010 1.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5931 -0.4519 1.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6198 0.4051 -1.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7622 -1.2182 -0.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8586 -1.0385 -1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7704 0.6915 -1.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4539 1.6612 2.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0054 2.1736 0.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4447 2.5107 0.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5608 -1.7573 2.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0703 -0.7410 2.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3988 -2.0267 1.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8115 -3.0821 1.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1526 -2.8989 -0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3019 0.6954 -1.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4735 -1.0466 -2.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9044 -0.2418 -2.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4293 -0.5453 -0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5028 -0.6056 1.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6587 -2.0737 0.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5064 -2.3231 -0.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7984 -2.5732 -0.7587 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2507 -1.7783 0.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8226 -0.4320 -3.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2766 -1.3260 -2.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8909 -2.0765 -2.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4427 -0.3141 -1.8018 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0137 1.2529 0.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1928 -0.9993 1.7775 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8990 -2.5747 2.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1996 -3.5210 1.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1391 -1.7486 2.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3945 -3.3626 1.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0647 3.1333 0.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7994 2.5685 -1.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1433 4.1331 -0.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 1 12 13 1 0 11 14 1 0 14 15 1 0 15 16 1 1 15 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 1 20 22 1 0 22 23 1 0 23 24 1 6 23 25 1 0 5 26 1 0 26 27 1 1 26 28 1 0 26 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 2 0 30 38 1 0 38 39 1 0 39 40 1 0 39 41 2 0 29 2 1 0 36 32 1 0 13 8 1 0 23 15 1 0 20 11 1 0 1 42 1 0 1 43 1 0 3 44 1 0 3 45 1 0 4 46 1 0 4 47 1 0 5 48 1 6 6 49 1 0 6 50 1 0 7 51 1 0 7 52 1 0 8 53 1 1 9 54 1 0 9 55 1 0 10 56 1 0 10 57 1 0 13 58 1 0 13 59 1 0 16 60 1 0 19 61 1 0 19 62 1 0 21 63 1 0 21 64 1 0 21 65 1 0 24 66 1 0 24 67 1 0 24 68 1 0 25 69 1 0 25 70 1 0 25 71 1 0 27 72 1 0 27 73 1 0 27 74 1 0 28 75 1 0 28 76 1 0 28 77 1 0 29 78 1 6 30 79 1 1 31 80 1 0 33 81 1 0 33 82 1 0 34 83 1 0 34 84 1 0 40 85 1 0 40 86 1 0 40 87 1 0 M END PDB for NP0012754 (Saponaceolide M)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 -4.446 2.055 -2.535 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.515 1.544 -1.760 0.00 0.00 C+0 HETATM 3 C UNK 0 -2.241 2.269 -1.530 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.122 1.300 -1.849 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.197 0.160 -0.841 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.918 0.596 0.535 0.00 0.00 C+0 HETATM 7 C UNK 0 0.395 1.188 0.814 0.00 0.00 C+0 HETATM 8 C UNK 0 1.646 0.439 0.700 0.00 0.00 C+0 HETATM 9 C UNK 0 2.098 -0.145 -0.568 0.00 0.00 C+0 HETATM 10 C UNK 0 3.579 -0.061 -0.859 0.00 0.00 C+0 HETATM 11 C UNK 0 4.495 0.097 0.287 0.00 0.00 C+0 HETATM 12 O UNK 0 3.912 0.500 1.466 0.00 0.00 O+0 HETATM 13 C UNK 0 2.791 1.298 1.262 0.00 0.00 C+0 HETATM 14 O UNK 0 5.484 1.039 -0.119 0.00 0.00 O+0 HETATM 15 C UNK 0 6.742 0.718 0.333 0.00 0.00 C+0 HETATM 16 O UNK 0 7.585 1.783 0.105 0.00 0.00 O+0 HETATM 17 C UNK 0 6.620 0.358 1.777 0.00 0.00 C+0 HETATM 18 O UNK 0 7.077 1.044 2.643 0.00 0.00 O+0 HETATM 19 C UNK 0 5.876 -0.933 2.001 0.00 0.00 C+0 HETATM 20 C UNK 0 5.246 -1.204 0.622 0.00 0.00 C+0 HETATM 21 C UNK 0 4.328 -2.371 0.768 0.00 0.00 C+0 HETATM 22 O UNK 0 6.239 -1.475 -0.303 0.00 0.00 O+0 HETATM 23 C UNK 0 7.264 -0.560 -0.349 0.00 0.00 C+0 HETATM 24 C UNK 0 7.718 -0.253 -1.759 0.00 0.00 C+0 HETATM 25 C UNK 0 8.495 -0.988 0.424 0.00 0.00 C+0 HETATM 26 C UNK 0 -2.502 -0.592 -1.052 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.499 -1.829 -0.248 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.326 -1.104 -2.527 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.732 0.216 -1.091 0.00 0.00 C+0 HETATM 30 C UNK 0 -4.505 0.483 0.138 0.00 0.00 C+0 HETATM 31 C UNK 0 -4.861 -0.679 0.952 0.00 0.00 C+0 HETATM 32 C UNK 0 -5.955 -1.378 0.778 0.00 0.00 C+0 HETATM 33 C UNK 0 -6.369 -2.595 1.599 0.00 0.00 C+0 HETATM 34 C UNK 0 -7.884 -2.392 1.674 0.00 0.00 C+0 HETATM 35 O UNK 0 -8.214 -1.773 0.455 0.00 0.00 O+0 HETATM 36 C UNK 0 -7.052 -1.249 -0.162 0.00 0.00 C+0 HETATM 37 O UNK 0 -7.022 -0.769 -1.318 0.00 0.00 O+0 HETATM 38 O UNK 0 -5.732 1.143 -0.228 0.00 0.00 O+0 HETATM 39 C UNK 0 -6.085 2.396 0.203 0.00 0.00 C+0 HETATM 40 C UNK 0 -7.348 3.067 -0.179 0.00 0.00 C+0 HETATM 41 O UNK 0 -5.281 3.012 0.972 0.00 0.00 O+0 HETATM 42 H UNK 0 -4.275 3.024 -3.013 0.00 0.00 H+0 HETATM 43 H UNK 0 -5.370 1.514 -2.693 0.00 0.00 H+0 HETATM 44 H UNK 0 -2.192 2.694 -0.522 0.00 0.00 H+0 HETATM 45 H UNK 0 -2.159 3.078 -2.308 0.00 0.00 H+0 HETATM 46 H UNK 0 -1.330 0.863 -2.840 0.00 0.00 H+0 HETATM 47 H UNK 0 -0.150 1.777 -1.889 0.00 0.00 H+0 HETATM 48 H UNK 0 -0.425 -0.573 -1.155 0.00 0.00 H+0 HETATM 49 H UNK 0 -1.012 -0.322 1.193 0.00 0.00 H+0 HETATM 50 H UNK 0 -1.679 1.363 0.911 0.00 0.00 H+0 HETATM 51 H UNK 0 0.547 2.162 0.242 0.00 0.00 H+0 HETATM 52 H UNK 0 0.324 1.601 1.887 0.00 0.00 H+0 HETATM 53 H UNK 0 1.593 -0.452 1.439 0.00 0.00 H+0 HETATM 54 H UNK 0 1.620 0.405 -1.426 0.00 0.00 H+0 HETATM 55 H UNK 0 1.762 -1.218 -0.706 0.00 0.00 H+0 HETATM 56 H UNK 0 3.859 -1.038 -1.363 0.00 0.00 H+0 HETATM 57 H UNK 0 3.770 0.692 -1.669 0.00 0.00 H+0 HETATM 58 H UNK 0 2.454 1.661 2.247 0.00 0.00 H+0 HETATM 59 H UNK 0 3.005 2.174 0.631 0.00 0.00 H+0 HETATM 60 H UNK 0 7.445 2.511 0.743 0.00 0.00 H+0 HETATM 61 H UNK 0 6.561 -1.757 2.280 0.00 0.00 H+0 HETATM 62 H UNK 0 5.070 -0.741 2.711 0.00 0.00 H+0 HETATM 63 H UNK 0 3.399 -2.027 1.275 0.00 0.00 H+0 HETATM 64 H UNK 0 4.811 -3.082 1.480 0.00 0.00 H+0 HETATM 65 H UNK 0 4.153 -2.899 -0.170 0.00 0.00 H+0 HETATM 66 H UNK 0 8.302 0.695 -1.716 0.00 0.00 H+0 HETATM 67 H UNK 0 8.473 -1.047 -2.021 0.00 0.00 H+0 HETATM 68 H UNK 0 6.904 -0.242 -2.485 0.00 0.00 H+0 HETATM 69 H UNK 0 9.429 -0.545 -0.036 0.00 0.00 H+0 HETATM 70 H UNK 0 8.503 -0.606 1.470 0.00 0.00 H+0 HETATM 71 H UNK 0 8.659 -2.074 0.420 0.00 0.00 H+0 HETATM 72 H UNK 0 -3.506 -2.323 -0.386 0.00 0.00 H+0 HETATM 73 H UNK 0 -1.798 -2.573 -0.759 0.00 0.00 H+0 HETATM 74 H UNK 0 -2.251 -1.778 0.803 0.00 0.00 H+0 HETATM 75 H UNK 0 -2.823 -0.432 -3.224 0.00 0.00 H+0 HETATM 76 H UNK 0 -1.277 -1.326 -2.720 0.00 0.00 H+0 HETATM 77 H UNK 0 -2.891 -2.076 -2.590 0.00 0.00 H+0 HETATM 78 H UNK 0 -4.443 -0.314 -1.802 0.00 0.00 H+0 HETATM 79 H UNK 0 -4.014 1.253 0.805 0.00 0.00 H+0 HETATM 80 H UNK 0 -4.193 -0.999 1.778 0.00 0.00 H+0 HETATM 81 H UNK 0 -5.899 -2.575 2.589 0.00 0.00 H+0 HETATM 82 H UNK 0 -6.200 -3.521 1.021 0.00 0.00 H+0 HETATM 83 H UNK 0 -8.139 -1.749 2.551 0.00 0.00 H+0 HETATM 84 H UNK 0 -8.395 -3.363 1.825 0.00 0.00 H+0 HETATM 85 H UNK 0 -8.065 3.133 0.660 0.00 0.00 H+0 HETATM 86 H UNK 0 -7.799 2.568 -1.052 0.00 0.00 H+0 HETATM 87 H UNK 0 -7.143 4.133 -0.472 0.00 0.00 H+0 CONECT 1 2 42 43 CONECT 2 1 3 29 CONECT 3 2 4 44 45 CONECT 4 3 5 46 47 CONECT 5 4 6 26 48 CONECT 6 5 7 49 50 CONECT 7 6 8 51 52 CONECT 8 7 9 13 53 CONECT 9 8 10 54 55 CONECT 10 9 11 56 57 CONECT 11 10 12 14 20 CONECT 12 11 13 CONECT 13 12 8 58 59 CONECT 14 11 15 CONECT 15 14 16 17 23 CONECT 16 15 60 CONECT 17 15 18 19 CONECT 18 17 CONECT 19 17 20 61 62 CONECT 20 19 21 22 11 CONECT 21 20 63 64 65 CONECT 22 20 23 CONECT 23 22 24 25 15 CONECT 24 23 66 67 68 CONECT 25 23 69 70 71 CONECT 26 5 27 28 29 CONECT 27 26 72 73 74 CONECT 28 26 75 76 77 CONECT 29 26 30 2 78 CONECT 30 29 31 38 79 CONECT 31 30 32 80 CONECT 32 31 33 36 CONECT 33 32 34 81 82 CONECT 34 33 35 83 84 CONECT 35 34 36 CONECT 36 35 37 32 CONECT 37 36 CONECT 38 30 39 CONECT 39 38 40 41 CONECT 40 39 85 86 87 CONECT 41 39 CONECT 42 1 CONECT 43 1 CONECT 44 3 CONECT 45 3 CONECT 46 4 CONECT 47 4 CONECT 48 5 CONECT 49 6 CONECT 50 6 CONECT 51 7 CONECT 52 7 CONECT 53 8 CONECT 54 9 CONECT 55 9 CONECT 56 10 CONECT 57 10 CONECT 58 13 CONECT 59 13 CONECT 60 16 CONECT 61 19 CONECT 62 19 CONECT 63 21 CONECT 64 21 CONECT 65 21 CONECT 66 24 CONECT 67 24 CONECT 68 24 CONECT 69 25 CONECT 70 25 CONECT 71 25 CONECT 72 27 CONECT 73 27 CONECT 74 27 CONECT 75 28 CONECT 76 28 CONECT 77 28 CONECT 78 29 CONECT 79 30 CONECT 80 31 CONECT 81 33 CONECT 82 33 CONECT 83 34 CONECT 84 34 CONECT 85 40 CONECT 86 40 CONECT 87 40 MASTER 0 0 0 0 0 0 0 0 87 0 182 0 END SMILES for NP0012754 (Saponaceolide M)[H]O[C@@]12O[C@]3(OC([H])([H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4([H])C([H])([H])C([H])([H])C(=C([H])[H])[C@]([H])([C@@]([H])(OC(=O)C([H])([H])[H])C(\[H])=C5/C(=O)OC([H])([H])C5([H])[H])C4(C([H])([H])[H])C([H])([H])[H])C([H])([H])C3([H])[H])[C@](OC1(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2=O INCHI for NP0012754 (Saponaceolide M)InChI=1S/C32H46O9/c1-19-8-10-23(28(3,4)26(19)24(39-20(2)33)16-22-13-15-37-27(22)35)11-9-21-12-14-31(38-18-21)30(7)17-25(34)32(36,41-31)29(5,6)40-30/h16,21,23-24,26,36H,1,8-15,17-18H2,2-7H3/b22-16-/t21-,23-,24-,26+,30-,31-,32-/m0/s1 3D Structure for NP0012754 (Saponaceolide M) | 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Synonyms |
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Chemical Formula | C32H46O9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 574.7110 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 574.31418 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S)-1-[(1S,3R)-3-{2-[(1S,2S,4R,5'S)-4-hydroxy-1,5,5-trimethyl-8-oxo-3,6-dioxaspiro[bicyclo[2.2.2]octane-2,2'-oxane]-5'-yl]ethyl}-2,2-dimethyl-6-methylidenecyclohexyl]-2-[(3Z)-2-oxooxolan-3-ylidene]ethyl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1S)-1-[(1S,3R)-3-{2-[(1S,2S,4R,5'S)-4-hydroxy-1,5,5-trimethyl-8-oxo-3,6-dioxaspiro[bicyclo[2.2.2]octane-2,2'-oxane]-5'-yl]ethyl}-2,2-dimethyl-6-methylidenecyclohexyl]-2-[(3Z)-2-oxooxolan-3-ylidene]ethyl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(=O)O[C@@H](C=C1CCOC1=O)[C@H]1C(=C)CC[C@@H](CC[C@H]2CC[C@]3(OC2)O[C@@]2(O)C(=O)C[C@]3(C)OC2(C)C)C1(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C32H46O9/c1-19-8-10-23(28(3,4)26(19)24(39-20(2)33)16-22-13-15-37-27(22)35)11-9-21-12-14-31(38-18-21)30(7)17-25(34)32(36,41-31)29(5,6)40-30/h16,21,23-24,26,36H,1,8-15,17-18H2,2-7H3/t21-,23-,24-,26+,30-,31-,32-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | CGNKJJBWOWSOJZ-OPNMGSMRSA-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 | NPA002033 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78440772 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139583662 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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