Showing NP-Card for Ganodermalactone B (NP0013025)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 22:31:20 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:13:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0013025 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Ganodermalactone B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Ganodermalactone B is found in Ganoderma and Ganoderma colossum (FR.) C.F.BAKER. Based on a literature review very few articles have been published on Ganodermalactone B. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0013025 (Ganodermalactone B)Mrv1652307042106553D 84 88 0 0 0 0 999 V2000 -6.1126 2.4808 2.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7165 1.9706 2.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8674 2.0585 3.2558 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3197 1.4111 1.1298 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9833 0.9441 0.9795 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7053 0.3608 -0.3659 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9537 1.4370 -1.3867 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2510 2.1080 -1.4077 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4697 1.3324 -1.3738 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5280 2.0125 -1.3689 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5730 -0.0116 -1.3481 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8502 -0.9978 -0.7081 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4687 -1.2519 0.6283 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1561 -2.2723 -1.5404 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3647 -0.9029 -0.7231 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8406 -2.1576 -0.0801 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5929 -2.0164 0.7098 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7202 -1.0594 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2088 0.0978 -0.4148 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2896 1.1778 -0.9307 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1342 0.7773 -1.0145 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5044 -0.1787 0.0578 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0559 0.2894 1.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8718 -0.7251 0.0083 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8752 -0.0558 0.8989 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0415 1.4160 0.5755 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2295 -0.7047 0.5672 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3396 -0.1431 1.3757 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1746 0.8445 0.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1347 1.0848 -0.6118 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0435 2.1165 -1.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2130 0.3399 -1.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1749 0.5710 -2.6789 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4029 -0.6047 -0.8255 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7579 -2.1715 0.4656 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2592 -2.3994 0.7165 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6660 -1.4322 -0.2490 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8955 -1.9294 -1.6422 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7787 1.5927 2.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2157 2.8760 3.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2924 3.2342 1.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7840 0.3175 1.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3626 1.8761 1.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6610 1.0362 -2.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1967 2.2471 -1.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3379 2.9230 -0.6258 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2926 2.7159 -2.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2751 -0.4948 0.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7917 -1.2622 1.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0337 -2.2304 0.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8313 -2.1310 -2.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2470 -2.4550 -1.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6597 -3.1501 -1.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1097 -1.0209 -1.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6475 -2.9652 -0.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6380 -2.6563 0.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7251 -1.7842 1.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1135 -3.0481 0.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5791 1.4706 -1.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4127 2.0488 -0.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7490 1.7228 -0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3791 0.3289 -2.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7203 0.0092 2.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0420 -0.1276 1.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9059 1.4013 1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2750 -0.6538 -1.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7264 -0.2173 1.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2699 1.5480 -0.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9260 1.7628 1.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1877 2.0220 0.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1650 -1.8032 0.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9106 0.3115 2.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0358 -0.9498 1.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8715 1.4139 1.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0999 1.9422 -0.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7514 3.0858 -0.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9227 2.2626 -2.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2911 -2.3607 1.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0765 -2.8413 -0.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9792 -3.4497 0.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0677 -2.0739 1.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2379 -1.4194 -2.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6732 -3.0373 -1.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9197 -1.8327 -1.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 6 5 1 1 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 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 1 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 1 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 24 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 6 0 0 0 15 6 1 0 0 0 0 37 18 1 0 0 0 0 19 6 1 0 0 0 0 37 22 1 0 0 0 0 34 27 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 5 42 1 0 0 0 0 5 43 1 0 0 0 0 7 44 1 0 0 0 0 7 45 1 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 15 54 1 6 0 0 0 16 55 1 0 0 0 0 16 56 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 23 65 1 0 0 0 0 24 66 1 6 0 0 0 25 67 1 1 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 26 70 1 0 0 0 0 27 71 1 6 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 29 74 1 0 0 0 0 31 75 1 0 0 0 0 31 76 1 0 0 0 0 31 77 1 0 0 0 0 35 78 1 0 0 0 0 35 79 1 0 0 0 0 36 80 1 0 0 0 0 36 81 1 0 0 0 0 38 82 1 0 0 0 0 38 83 1 0 0 0 0 38 84 1 0 0 0 0 M END 3D MOL for NP0013025 (Ganodermalactone B)RDKit 3D 84 88 0 0 0 0 0 0 0 0999 V2000 -6.1126 2.4808 2.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7165 1.9706 2.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8674 2.0585 3.2558 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3197 1.4111 1.1298 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9833 0.9441 0.9795 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7053 0.3608 -0.3659 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9537 1.4370 -1.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2510 2.1080 -1.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4697 1.3324 -1.3738 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5280 2.0125 -1.3689 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5730 -0.0116 -1.3481 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8502 -0.9978 -0.7081 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4687 -1.2519 0.6283 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1561 -2.2723 -1.5404 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3647 -0.9029 -0.7231 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8406 -2.1576 -0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5929 -2.0164 0.7098 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7202 -1.0594 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2088 0.0978 -0.4148 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2896 1.1778 -0.9307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1342 0.7773 -1.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5044 -0.1787 0.0578 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0559 0.2894 1.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8718 -0.7251 0.0083 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8752 -0.0558 0.8989 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0415 1.4160 0.5755 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2295 -0.7047 0.5672 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3396 -0.1431 1.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1746 0.8445 0.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1347 1.0848 -0.6118 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0435 2.1165 -1.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2130 0.3399 -1.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1749 0.5710 -2.6789 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4029 -0.6047 -0.8255 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7579 -2.1715 0.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2592 -2.3994 0.7165 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6660 -1.4322 -0.2490 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8955 -1.9294 -1.6422 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7787 1.5927 2.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2157 2.8760 3.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2924 3.2342 1.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7840 0.3175 1.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3626 1.8761 1.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6610 1.0362 -2.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1967 2.2471 -1.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3379 2.9230 -0.6258 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2926 2.7159 -2.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2751 -0.4948 0.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7917 -1.2622 1.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0337 -2.2304 0.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8313 -2.1310 -2.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2470 -2.4550 -1.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6597 -3.1501 -1.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1097 -1.0209 -1.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6475 -2.9652 -0.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6380 -2.6563 0.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7251 -1.7842 1.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1135 -3.0481 0.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5791 1.4706 -1.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4127 2.0488 -0.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7490 1.7228 -0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3791 0.3289 -2.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7203 0.0092 2.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0420 -0.1276 1.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9059 1.4013 1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2750 -0.6538 -1.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7264 -0.2173 1.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2699 1.5480 -0.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9260 1.7628 1.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1877 2.0220 0.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1650 -1.8032 0.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9106 0.3115 2.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0358 -0.9498 1.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8715 1.4139 1.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0999 1.9422 -0.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7514 3.0858 -0.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9227 2.2626 -2.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2911 -2.3607 1.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0765 -2.8413 -0.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9792 -3.4497 0.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0677 -2.0739 1.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2379 -1.4194 -2.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6732 -3.0373 -1.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9197 -1.8327 -1.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 6 5 1 1 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 1 12 14 1 0 12 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 1 22 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 30 31 1 0 30 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 37 38 1 6 15 6 1 0 37 18 1 0 19 6 1 0 37 22 1 0 34 27 1 0 1 39 1 0 1 40 1 0 1 41 1 0 5 42 1 0 5 43 1 0 7 44 1 0 7 45 1 0 8 46 1 0 8 47 1 0 13 48 1 0 13 49 1 0 13 50 1 0 14 51 1 0 14 52 1 0 14 53 1 0 15 54 1 6 16 55 1 0 16 56 1 0 17 57 1 0 17 58 1 0 20 59 1 0 20 60 1 0 21 61 1 0 21 62 1 0 23 63 1 0 23 64 1 0 23 65 1 0 24 66 1 6 25 67 1 1 26 68 1 0 26 69 1 0 26 70 1 0 27 71 1 6 28 72 1 0 28 73 1 0 29 74 1 0 31 75 1 0 31 76 1 0 31 77 1 0 35 78 1 0 35 79 1 0 36 80 1 0 36 81 1 0 38 82 1 0 38 83 1 0 38 84 1 0 M END 3D SDF for NP0013025 (Ganodermalactone B)Mrv1652307042106553D 84 88 0 0 0 0 999 V2000 -6.1126 2.4808 2.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7165 1.9706 2.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8674 2.0585 3.2558 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3197 1.4111 1.1298 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9833 0.9441 0.9795 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7053 0.3608 -0.3659 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9537 1.4370 -1.3867 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2510 2.1080 -1.4077 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4697 1.3324 -1.3738 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5280 2.0125 -1.3689 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5730 -0.0116 -1.3481 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8502 -0.9978 -0.7081 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4687 -1.2519 0.6283 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1561 -2.2723 -1.5404 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3647 -0.9029 -0.7231 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8406 -2.1576 -0.0801 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5929 -2.0164 0.7098 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7202 -1.0594 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2088 0.0978 -0.4148 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2896 1.1778 -0.9307 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1342 0.7773 -1.0145 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5044 -0.1787 0.0578 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0559 0.2894 1.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8718 -0.7251 0.0083 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8752 -0.0558 0.8989 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0415 1.4160 0.5755 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2295 -0.7047 0.5672 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3396 -0.1431 1.3757 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1746 0.8445 0.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1347 1.0848 -0.6118 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0435 2.1165 -1.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2130 0.3399 -1.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1749 0.5710 -2.6789 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4029 -0.6047 -0.8255 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7579 -2.1715 0.4656 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2592 -2.3994 0.7165 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6660 -1.4322 -0.2490 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8955 -1.9294 -1.6422 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7787 1.5927 2.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2157 2.8760 3.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2924 3.2342 1.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7840 0.3175 1.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3626 1.8761 1.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6610 1.0362 -2.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1967 2.2471 -1.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3379 2.9230 -0.6258 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2926 2.7159 -2.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2751 -0.4948 0.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7917 -1.2622 1.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0337 -2.2304 0.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8313 -2.1310 -2.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2470 -2.4550 -1.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6597 -3.1501 -1.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1097 -1.0209 -1.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6475 -2.9652 -0.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6380 -2.6563 0.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7251 -1.7842 1.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1135 -3.0481 0.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5791 1.4706 -1.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4127 2.0488 -0.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7490 1.7228 -0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3791 0.3289 -2.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7203 0.0092 2.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0420 -0.1276 1.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9059 1.4013 1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2750 -0.6538 -1.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7264 -0.2173 1.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2699 1.5480 -0.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9260 1.7628 1.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1877 2.0220 0.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1650 -1.8032 0.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9106 0.3115 2.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0358 -0.9498 1.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8715 1.4139 1.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0999 1.9422 -0.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7514 3.0858 -0.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9227 2.2626 -2.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2911 -2.3607 1.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0765 -2.8413 -0.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9792 -3.4497 0.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0677 -2.0739 1.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2379 -1.4194 -2.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6732 -3.0373 -1.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9197 -1.8327 -1.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 6 5 1 1 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 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 1 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 1 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 24 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 6 0 0 0 15 6 1 0 0 0 0 37 18 1 0 0 0 0 19 6 1 0 0 0 0 37 22 1 0 0 0 0 34 27 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 5 42 1 0 0 0 0 5 43 1 0 0 0 0 7 44 1 0 0 0 0 7 45 1 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 15 54 1 6 0 0 0 16 55 1 0 0 0 0 16 56 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 23 65 1 0 0 0 0 24 66 1 6 0 0 0 25 67 1 1 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 26 70 1 0 0 0 0 27 71 1 6 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 29 74 1 0 0 0 0 31 75 1 0 0 0 0 31 76 1 0 0 0 0 31 77 1 0 0 0 0 35 78 1 0 0 0 0 35 79 1 0 0 0 0 36 80 1 0 0 0 0 36 81 1 0 0 0 0 38 82 1 0 0 0 0 38 83 1 0 0 0 0 38 84 1 0 0 0 0 M END > <DATABASE_ID> NP0013025 > <DATABASE_NAME> NP-MRD > <SMILES> [H]C1=C(C(=O)O[C@@]([H])(C1([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C3=C(C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])C(=O)OC(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3([H])[H])C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C32H46O6/c1-19-8-10-25(37-28(19)35)20(2)22-12-15-31(7)23-9-11-26-29(4,5)38-27(34)14-17-32(26,18-36-21(3)33)24(23)13-16-30(22,31)6/h8,20,22,25-26H,9-18H2,1-7H3/t20-,22+,25-,26-,30+,31-,32-/m0/s1 > <INCHI_KEY> PKHFZHSYUYWRMN-UANBTYQASA-N > <FORMULA> C32H46O6 > <MOLECULAR_WEIGHT> 526.714 > <EXACT_MASS> 526.329439201 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 84 > <JCHEM_AVERAGE_POLARIZABILITY> 60.094907762195604 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> [(2R,8R,12R,15R,16R)-7,7,12,16-tetramethyl-15-[(1S)-1-[(2S)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl]-5-oxo-6-oxatetracyclo[9.7.0.0^{2,8}.0^{12,16}]octadec-1(11)-en-2-yl]methyl acetate > <ALOGPS_LOGP> 6.18 > <JCHEM_LOGP> 5.437885953999999 > <ALOGPS_LOGS> -5.80 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_BASIC> -6.4810294705258835 > <JCHEM_POLAR_SURFACE_AREA> 78.90000000000002 > <JCHEM_REFRACTIVITY> 145.63329999999996 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 8.39e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> [(2R,8R,12R,15R,16R)-7,7,12,16-tetramethyl-15-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5-oxo-6-oxatetracyclo[9.7.0.0^{2,8}.0^{12,16}]octadec-1(11)-en-2-yl]methyl acetate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0013025 (Ganodermalactone B)RDKit 3D 84 88 0 0 0 0 0 0 0 0999 V2000 -6.1126 2.4808 2.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7165 1.9706 2.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8674 2.0585 3.2558 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3197 1.4111 1.1298 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9833 0.9441 0.9795 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7053 0.3608 -0.3659 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9537 1.4370 -1.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2510 2.1080 -1.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4697 1.3324 -1.3738 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5280 2.0125 -1.3689 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5730 -0.0116 -1.3481 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8502 -0.9978 -0.7081 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4687 -1.2519 0.6283 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1561 -2.2723 -1.5404 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3647 -0.9029 -0.7231 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8406 -2.1576 -0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5929 -2.0164 0.7098 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7202 -1.0594 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2088 0.0978 -0.4148 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2896 1.1778 -0.9307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1342 0.7773 -1.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5044 -0.1787 0.0578 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0559 0.2894 1.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8718 -0.7251 0.0083 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8752 -0.0558 0.8989 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0415 1.4160 0.5755 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2295 -0.7047 0.5672 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3396 -0.1431 1.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1746 0.8445 0.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1347 1.0848 -0.6118 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0435 2.1165 -1.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2130 0.3399 -1.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1749 0.5710 -2.6789 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4029 -0.6047 -0.8255 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7579 -2.1715 0.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2592 -2.3994 0.7165 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6660 -1.4322 -0.2490 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8955 -1.9294 -1.6422 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7787 1.5927 2.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2157 2.8760 3.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2924 3.2342 1.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7840 0.3175 1.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3626 1.8761 1.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6610 1.0362 -2.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1967 2.2471 -1.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3379 2.9230 -0.6258 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2926 2.7159 -2.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2751 -0.4948 0.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7917 -1.2622 1.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0337 -2.2304 0.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8313 -2.1310 -2.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2470 -2.4550 -1.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6597 -3.1501 -1.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1097 -1.0209 -1.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6475 -2.9652 -0.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6380 -2.6563 0.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7251 -1.7842 1.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1135 -3.0481 0.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5791 1.4706 -1.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4127 2.0488 -0.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7490 1.7228 -0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3791 0.3289 -2.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7203 0.0092 2.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0420 -0.1276 1.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9059 1.4013 1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2750 -0.6538 -1.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7264 -0.2173 1.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2699 1.5480 -0.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9260 1.7628 1.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1877 2.0220 0.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1650 -1.8032 0.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9106 0.3115 2.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0358 -0.9498 1.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8715 1.4139 1.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0999 1.9422 -0.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7514 3.0858 -0.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9227 2.2626 -2.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2911 -2.3607 1.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0765 -2.8413 -0.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9792 -3.4497 0.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0677 -2.0739 1.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2379 -1.4194 -2.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6732 -3.0373 -1.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9197 -1.8327 -1.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 6 5 1 1 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 1 12 14 1 0 12 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 1 22 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 30 31 1 0 30 32 1 0 32 33 2 0 32 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 37 38 1 6 15 6 1 0 37 18 1 0 19 6 1 0 37 22 1 0 34 27 1 0 1 39 1 0 1 40 1 0 1 41 1 0 5 42 1 0 5 43 1 0 7 44 1 0 7 45 1 0 8 46 1 0 8 47 1 0 13 48 1 0 13 49 1 0 13 50 1 0 14 51 1 0 14 52 1 0 14 53 1 0 15 54 1 6 16 55 1 0 16 56 1 0 17 57 1 0 17 58 1 0 20 59 1 0 20 60 1 0 21 61 1 0 21 62 1 0 23 63 1 0 23 64 1 0 23 65 1 0 24 66 1 6 25 67 1 1 26 68 1 0 26 69 1 0 26 70 1 0 27 71 1 6 28 72 1 0 28 73 1 0 29 74 1 0 31 75 1 0 31 76 1 0 31 77 1 0 35 78 1 0 35 79 1 0 36 80 1 0 36 81 1 0 38 82 1 0 38 83 1 0 38 84 1 0 M END PDB for NP0013025 (Ganodermalactone B)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -6.113 2.481 2.529 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.716 1.971 2.312 0.00 0.00 C+0 HETATM 3 O UNK 0 -3.867 2.059 3.256 0.00 0.00 O+0 HETATM 4 O UNK 0 -4.320 1.411 1.130 0.00 0.00 O+0 HETATM 5 C UNK 0 -2.983 0.944 0.980 0.00 0.00 C+0 HETATM 6 C UNK 0 -2.705 0.361 -0.366 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.954 1.437 -1.387 0.00 0.00 C+0 HETATM 8 C UNK 0 -4.251 2.108 -1.408 0.00 0.00 C+0 HETATM 9 C UNK 0 -5.470 1.332 -1.374 0.00 0.00 C+0 HETATM 10 O UNK 0 -6.528 2.013 -1.369 0.00 0.00 O+0 HETATM 11 O UNK 0 -5.573 -0.012 -1.348 0.00 0.00 O+0 HETATM 12 C UNK 0 -4.850 -0.998 -0.708 0.00 0.00 C+0 HETATM 13 C UNK 0 -5.469 -1.252 0.628 0.00 0.00 C+0 HETATM 14 C UNK 0 -5.156 -2.272 -1.540 0.00 0.00 C+0 HETATM 15 C UNK 0 -3.365 -0.903 -0.723 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.841 -2.158 -0.080 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.593 -2.016 0.710 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.720 -1.059 -0.010 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.209 0.098 -0.415 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.290 1.178 -0.931 0.00 0.00 C+0 HETATM 21 C UNK 0 1.134 0.777 -1.014 0.00 0.00 C+0 HETATM 22 C UNK 0 1.504 -0.179 0.058 0.00 0.00 C+0 HETATM 23 C UNK 0 1.056 0.289 1.420 0.00 0.00 C+0 HETATM 24 C UNK 0 2.872 -0.725 0.008 0.00 0.00 C+0 HETATM 25 C UNK 0 3.875 -0.056 0.899 0.00 0.00 C+0 HETATM 26 C UNK 0 4.042 1.416 0.576 0.00 0.00 C+0 HETATM 27 C UNK 0 5.229 -0.705 0.567 0.00 0.00 C+0 HETATM 28 C UNK 0 6.340 -0.143 1.376 0.00 0.00 C+0 HETATM 29 C UNK 0 7.175 0.845 0.681 0.00 0.00 C+0 HETATM 30 C UNK 0 7.135 1.085 -0.612 0.00 0.00 C+0 HETATM 31 C UNK 0 8.043 2.116 -1.168 0.00 0.00 C+0 HETATM 32 C UNK 0 6.213 0.340 -1.437 0.00 0.00 C+0 HETATM 33 O UNK 0 6.175 0.571 -2.679 0.00 0.00 O+0 HETATM 34 O UNK 0 5.403 -0.605 -0.826 0.00 0.00 O+0 HETATM 35 C UNK 0 2.758 -2.172 0.466 0.00 0.00 C+0 HETATM 36 C UNK 0 1.259 -2.399 0.717 0.00 0.00 C+0 HETATM 37 C UNK 0 0.666 -1.432 -0.249 0.00 0.00 C+0 HETATM 38 C UNK 0 0.896 -1.929 -1.642 0.00 0.00 C+0 HETATM 39 H UNK 0 -6.779 1.593 2.349 0.00 0.00 H+0 HETATM 40 H UNK 0 -6.216 2.876 3.539 0.00 0.00 H+0 HETATM 41 H UNK 0 -6.292 3.234 1.736 0.00 0.00 H+0 HETATM 42 H UNK 0 -2.784 0.318 1.841 0.00 0.00 H+0 HETATM 43 H UNK 0 -2.363 1.876 1.148 0.00 0.00 H+0 HETATM 44 H UNK 0 -2.661 1.036 -2.380 0.00 0.00 H+0 HETATM 45 H UNK 0 -2.197 2.247 -1.132 0.00 0.00 H+0 HETATM 46 H UNK 0 -4.338 2.923 -0.626 0.00 0.00 H+0 HETATM 47 H UNK 0 -4.293 2.716 -2.369 0.00 0.00 H+0 HETATM 48 H UNK 0 -6.275 -0.495 0.867 0.00 0.00 H+0 HETATM 49 H UNK 0 -4.792 -1.262 1.480 0.00 0.00 H+0 HETATM 50 H UNK 0 -6.034 -2.230 0.691 0.00 0.00 H+0 HETATM 51 H UNK 0 -4.831 -2.131 -2.585 0.00 0.00 H+0 HETATM 52 H UNK 0 -6.247 -2.455 -1.545 0.00 0.00 H+0 HETATM 53 H UNK 0 -4.660 -3.150 -1.135 0.00 0.00 H+0 HETATM 54 H UNK 0 -3.110 -1.021 -1.833 0.00 0.00 H+0 HETATM 55 H UNK 0 -2.648 -2.965 -0.852 0.00 0.00 H+0 HETATM 56 H UNK 0 -3.638 -2.656 0.555 0.00 0.00 H+0 HETATM 57 H UNK 0 -1.725 -1.784 1.784 0.00 0.00 H+0 HETATM 58 H UNK 0 -1.113 -3.048 0.745 0.00 0.00 H+0 HETATM 59 H UNK 0 -0.579 1.471 -1.985 0.00 0.00 H+0 HETATM 60 H UNK 0 -0.413 2.049 -0.248 0.00 0.00 H+0 HETATM 61 H UNK 0 1.749 1.723 -0.972 0.00 0.00 H+0 HETATM 62 H UNK 0 1.379 0.329 -2.000 0.00 0.00 H+0 HETATM 63 H UNK 0 1.720 0.009 2.236 0.00 0.00 H+0 HETATM 64 H UNK 0 0.042 -0.128 1.695 0.00 0.00 H+0 HETATM 65 H UNK 0 0.906 1.401 1.457 0.00 0.00 H+0 HETATM 66 H UNK 0 3.275 -0.654 -1.034 0.00 0.00 H+0 HETATM 67 H UNK 0 3.726 -0.217 1.969 0.00 0.00 H+0 HETATM 68 H UNK 0 4.270 1.548 -0.487 0.00 0.00 H+0 HETATM 69 H UNK 0 4.926 1.763 1.156 0.00 0.00 H+0 HETATM 70 H UNK 0 3.188 2.022 0.926 0.00 0.00 H+0 HETATM 71 H UNK 0 5.165 -1.803 0.795 0.00 0.00 H+0 HETATM 72 H UNK 0 5.911 0.312 2.309 0.00 0.00 H+0 HETATM 73 H UNK 0 7.036 -0.950 1.751 0.00 0.00 H+0 HETATM 74 H UNK 0 7.872 1.414 1.277 0.00 0.00 H+0 HETATM 75 H UNK 0 9.100 1.942 -0.864 0.00 0.00 H+0 HETATM 76 H UNK 0 7.751 3.086 -0.669 0.00 0.00 H+0 HETATM 77 H UNK 0 7.923 2.263 -2.244 0.00 0.00 H+0 HETATM 78 H UNK 0 3.291 -2.361 1.407 0.00 0.00 H+0 HETATM 79 H UNK 0 3.076 -2.841 -0.368 0.00 0.00 H+0 HETATM 80 H UNK 0 0.979 -3.450 0.554 0.00 0.00 H+0 HETATM 81 H UNK 0 1.068 -2.074 1.763 0.00 0.00 H+0 HETATM 82 H UNK 0 0.238 -1.419 -2.403 0.00 0.00 H+0 HETATM 83 H UNK 0 0.673 -3.037 -1.629 0.00 0.00 H+0 HETATM 84 H UNK 0 1.920 -1.833 -1.996 0.00 0.00 H+0 CONECT 1 2 39 40 41 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 CONECT 5 4 6 42 43 CONECT 6 5 7 15 19 CONECT 7 6 8 44 45 CONECT 8 7 9 46 47 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 CONECT 12 11 13 14 15 CONECT 13 12 48 49 50 CONECT 14 12 51 52 53 CONECT 15 12 16 6 54 CONECT 16 15 17 55 56 CONECT 17 16 18 57 58 CONECT 18 17 19 37 CONECT 19 18 20 6 CONECT 20 19 21 59 60 CONECT 21 20 22 61 62 CONECT 22 21 23 24 37 CONECT 23 22 63 64 65 CONECT 24 22 25 35 66 CONECT 25 24 26 27 67 CONECT 26 25 68 69 70 CONECT 27 25 28 34 71 CONECT 28 27 29 72 73 CONECT 29 28 30 74 CONECT 30 29 31 32 CONECT 31 30 75 76 77 CONECT 32 30 33 34 CONECT 33 32 CONECT 34 32 27 CONECT 35 24 36 78 79 CONECT 36 35 37 80 81 CONECT 37 36 38 18 22 CONECT 38 37 82 83 84 CONECT 39 1 CONECT 40 1 CONECT 41 1 CONECT 42 5 CONECT 43 5 CONECT 44 7 CONECT 45 7 CONECT 46 8 CONECT 47 8 CONECT 48 13 CONECT 49 13 CONECT 50 13 CONECT 51 14 CONECT 52 14 CONECT 53 14 CONECT 54 15 CONECT 55 16 CONECT 56 16 CONECT 57 17 CONECT 58 17 CONECT 59 20 CONECT 60 20 CONECT 61 21 CONECT 62 21 CONECT 63 23 CONECT 64 23 CONECT 65 23 CONECT 66 24 CONECT 67 25 CONECT 68 26 CONECT 69 26 CONECT 70 26 CONECT 71 27 CONECT 72 28 CONECT 73 28 CONECT 74 29 CONECT 75 31 CONECT 76 31 CONECT 77 31 CONECT 78 35 CONECT 79 35 CONECT 80 36 CONECT 81 36 CONECT 82 38 CONECT 83 38 CONECT 84 38 MASTER 0 0 0 0 0 0 0 0 84 0 176 0 END SMILES for NP0013025 (Ganodermalactone B)[H]C1=C(C(=O)O[C@@]([H])(C1([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C3=C(C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])C(=O)OC(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0013025 (Ganodermalactone B)InChI=1S/C32H46O6/c1-19-8-10-25(37-28(19)35)20(2)22-12-15-31(7)23-9-11-26-29(4,5)38-27(34)14-17-32(26,18-36-21(3)33)24(23)13-16-30(22,31)6/h8,20,22,25-26H,9-18H2,1-7H3/t20-,22+,25-,26-,30+,31-,32-/m0/s1 3D Structure for NP0013025 (Ganodermalactone B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C32H46O6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 526.7140 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 526.32944 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | [(2R,8R,12R,15R,16R)-7,7,12,16-tetramethyl-15-[(1S)-1-[(2S)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl]-5-oxo-6-oxatetracyclo[9.7.0.0^{2,8}.0^{12,16}]octadec-1(11)-en-2-yl]methyl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | [(2R,8R,12R,15R,16R)-7,7,12,16-tetramethyl-15-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5-oxo-6-oxatetracyclo[9.7.0.0^{2,8}.0^{12,16}]octadec-1(11)-en-2-yl]methyl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | C[C@@H]([C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(COC(C)=O)CCC(=O)OC(C)(C)[C@@H]1CC3)[C@@H]1CC=C(C)C(=O)O1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C32H46O6/c1-19-8-10-25(37-28(19)35)20(2)22-12-15-31(7)23-9-11-26-29(4,5)38-27(34)14-17-32(26,18-36-21(3)33)24(23)13-16-30(22,31)6/h8,20,22,25-26H,9-18H2,1-7H3/t20-,22+,25-,26-,30+,31-,32-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | PKHFZHSYUYWRMN-UANBTYQASA-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 | NPA017052 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78438309 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139043749 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |