Showing NP-Card for Ganodernoid C (NP0014487)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 23:38:28 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:17:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0014487 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Ganodernoid C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Ganodernoid C is found in Ganoderma lucidum. It was first documented in 2015 (PMID: 26222905). Based on a literature review very few articles have been published on methyl 4-[(2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl]pent-4-enoate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0014487 (Ganodernoid C)Mrv1652306242119563D 70 73 0 0 0 0 999 V2000 4.8231 -1.6575 0.7539 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9018 -0.7910 1.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5050 0.4874 1.6584 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2593 1.5715 0.6590 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8443 1.2299 -0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6216 0.1596 -1.2744 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7039 2.1501 -1.3289 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2437 1.7908 -2.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5501 -1.2559 1.3789 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0214 -1.3586 2.8049 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5516 -1.6263 2.6039 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1566 -1.7454 3.5690 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3315 -1.6806 1.1405 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6272 -3.0006 0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9568 -1.1616 0.7019 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0616 -0.4388 -0.4386 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0954 -0.4397 -1.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0319 -0.3649 -2.5462 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4910 -0.5323 -0.7707 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3979 -0.6191 0.7146 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8916 0.6487 1.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2723 0.3260 -0.7951 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9297 1.7826 -0.6391 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5910 0.0955 -2.2748 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0434 0.2700 -2.5924 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8050 1.0856 -1.6317 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5558 2.0050 -1.9191 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6556 0.7738 -0.1827 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9007 -0.0455 0.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6652 2.0033 0.6528 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4705 -0.1110 -0.0234 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2203 -0.3892 1.4426 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1542 -1.4247 1.4969 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2053 -2.4822 2.1578 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4578 -2.6157 0.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8644 -1.4427 0.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6324 0.4377 1.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1907 0.7945 2.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2131 1.8442 0.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7824 2.5270 0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0033 1.0096 -2.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6848 2.6896 -3.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4564 1.3514 -3.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5098 -2.3467 1.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2143 -0.4780 3.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4227 -2.2787 3.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2152 -2.9186 -0.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0621 -3.7578 1.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3549 -3.4527 0.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1076 -1.2807 -1.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9294 0.4817 -1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6203 0.9772 2.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0616 0.5315 1.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7354 1.4566 0.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5685 1.9201 0.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0348 1.9626 -1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7021 2.4646 -0.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0277 0.7621 -2.9446 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3286 -0.9727 -2.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5882 -0.7086 -2.7079 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2033 0.7704 -3.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0884 0.1492 1.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7367 0.3561 -0.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6893 -1.1252 -0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7545 2.1979 1.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4935 2.0193 1.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8456 2.9173 0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7655 -1.1159 -0.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9012 0.4891 2.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1422 -0.8701 1.8366 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 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 6 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 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 16 22 1 0 0 0 0 22 23 1 6 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 1 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 20 9 1 0 0 0 0 31 22 1 0 0 0 0 20 13 1 0 0 0 0 33 15 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 3 37 1 0 0 0 0 3 38 1 0 0 0 0 4 39 1 0 0 0 0 4 40 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 9 44 1 6 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 31 68 1 6 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 M END 3D MOL for NP0014487 (Ganodernoid C)RDKit 3D 70 73 0 0 0 0 0 0 0 0999 V2000 4.8231 -1.6575 0.7539 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9018 -0.7910 1.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5050 0.4874 1.6584 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2593 1.5715 0.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8443 1.2299 -0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6216 0.1596 -1.2744 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7039 2.1501 -1.3289 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2437 1.7908 -2.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5501 -1.2559 1.3789 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0214 -1.3586 2.8049 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5516 -1.6263 2.6039 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1566 -1.7454 3.5690 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3315 -1.6806 1.1405 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6272 -3.0006 0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9568 -1.1616 0.7019 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0616 -0.4388 -0.4386 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0954 -0.4397 -1.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0319 -0.3649 -2.5462 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4910 -0.5323 -0.7707 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3979 -0.6191 0.7146 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8916 0.6487 1.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2723 0.3260 -0.7951 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9297 1.7826 -0.6391 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5910 0.0955 -2.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0434 0.2700 -2.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8050 1.0856 -1.6317 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5558 2.0050 -1.9191 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6556 0.7738 -0.1827 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9007 -0.0455 0.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6652 2.0033 0.6528 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4705 -0.1110 -0.0234 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2203 -0.3892 1.4426 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1542 -1.4247 1.4969 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2053 -2.4822 2.1578 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4578 -2.6157 0.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8644 -1.4427 0.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6324 0.4377 1.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1907 0.7945 2.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2131 1.8442 0.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7824 2.5270 0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0033 1.0096 -2.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6848 2.6896 -3.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4564 1.3514 -3.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5098 -2.3467 1.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2143 -0.4780 3.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4227 -2.2787 3.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2152 -2.9186 -0.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0621 -3.7578 1.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3549 -3.4527 0.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1076 -1.2807 -1.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9294 0.4817 -1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6203 0.9772 2.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0616 0.5315 1.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7354 1.4566 0.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5685 1.9201 0.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0348 1.9626 -1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7021 2.4646 -0.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0277 0.7621 -2.9446 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3286 -0.9727 -2.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5882 -0.7086 -2.7079 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2033 0.7704 -3.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0884 0.1492 1.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7367 0.3561 -0.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6893 -1.1252 -0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7545 2.1979 1.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4935 2.0193 1.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8456 2.9173 0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7655 -1.1159 -0.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9012 0.4891 2.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1422 -0.8701 1.8366 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 2 0 5 7 1 0 7 8 1 0 2 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 6 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 1 16 22 1 0 22 23 1 6 22 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 28 29 1 1 28 30 1 0 28 31 1 0 31 32 1 0 32 33 1 0 33 34 2 0 20 9 1 0 31 22 1 0 20 13 1 0 33 15 1 0 1 35 1 0 1 36 1 0 3 37 1 0 3 38 1 0 4 39 1 0 4 40 1 0 8 41 1 0 8 42 1 0 8 43 1 0 9 44 1 6 10 45 1 0 10 46 1 0 14 47 1 0 14 48 1 0 14 49 1 0 19 50 1 0 19 51 1 0 21 52 1 0 21 53 1 0 21 54 1 0 23 55 1 0 23 56 1 0 23 57 1 0 24 58 1 0 24 59 1 0 25 60 1 0 25 61 1 0 29 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 6 32 69 1 0 32 70 1 0 M END 3D SDF for NP0014487 (Ganodernoid C)Mrv1652306242119563D 70 73 0 0 0 0 999 V2000 4.8231 -1.6575 0.7539 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9018 -0.7910 1.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5050 0.4874 1.6584 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2593 1.5715 0.6590 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8443 1.2299 -0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6216 0.1596 -1.2744 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7039 2.1501 -1.3289 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2437 1.7908 -2.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5501 -1.2559 1.3789 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0214 -1.3586 2.8049 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5516 -1.6263 2.6039 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1566 -1.7454 3.5690 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3315 -1.6806 1.1405 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6272 -3.0006 0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9568 -1.1616 0.7019 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0616 -0.4388 -0.4386 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0954 -0.4397 -1.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0319 -0.3649 -2.5462 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4910 -0.5323 -0.7707 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3979 -0.6191 0.7146 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8916 0.6487 1.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2723 0.3260 -0.7951 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9297 1.7826 -0.6391 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5910 0.0955 -2.2748 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0434 0.2700 -2.5924 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8050 1.0856 -1.6317 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5558 2.0050 -1.9191 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6556 0.7738 -0.1827 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9007 -0.0455 0.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6652 2.0033 0.6528 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4705 -0.1110 -0.0234 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2203 -0.3892 1.4426 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1542 -1.4247 1.4969 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2053 -2.4822 2.1578 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4578 -2.6157 0.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8644 -1.4427 0.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6324 0.4377 1.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1907 0.7945 2.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2131 1.8442 0.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7824 2.5270 0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0033 1.0096 -2.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6848 2.6896 -3.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4564 1.3514 -3.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5098 -2.3467 1.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2143 -0.4780 3.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4227 -2.2787 3.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2152 -2.9186 -0.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0621 -3.7578 1.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3549 -3.4527 0.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1076 -1.2807 -1.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9294 0.4817 -1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6203 0.9772 2.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0616 0.5315 1.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7354 1.4566 0.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5685 1.9201 0.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0348 1.9626 -1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7021 2.4646 -0.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0277 0.7621 -2.9446 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3286 -0.9727 -2.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5882 -0.7086 -2.7079 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2033 0.7704 -3.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0884 0.1492 1.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7367 0.3561 -0.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6893 -1.1252 -0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7545 2.1979 1.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4935 2.0193 1.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8456 2.9173 0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7655 -1.1159 -0.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9012 0.4891 2.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1422 -0.8701 1.8366 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 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 6 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 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 16 22 1 0 0 0 0 22 23 1 6 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 1 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 20 9 1 0 0 0 0 31 22 1 0 0 0 0 20 13 1 0 0 0 0 33 15 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 3 37 1 0 0 0 0 3 38 1 0 0 0 0 4 39 1 0 0 0 0 4 40 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 9 44 1 6 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 31 68 1 6 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 M END > <DATABASE_ID> NP0014487 > <DATABASE_NAME> NP-MRD > <SMILES> [H]C([H])=C(C([H])([H])C([H])([H])C(=O)OC([H])([H])[H])[C@@]1([H])C([H])([H])C(=O)[C@]2(C3=C(C(=O)C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3=O)C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C28H36O6/c1-15(8-9-22(33)34-7)16-12-21(32)28(6)24-17(29)13-19-25(2,3)20(31)10-11-26(19,4)23(24)18(30)14-27(16,28)5/h16,19H,1,8-14H2,2-7H3/t16-,19+,26+,27-,28+/m1/s1 > <INCHI_KEY> ZSPWZRQMOUBMNW-RTDYZIJUSA-N > <FORMULA> C28H36O6 > <MOLECULAR_WEIGHT> 468.59 > <EXACT_MASS> 468.251188879 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 70 > <JCHEM_AVERAGE_POLARIZABILITY> 51.61869440336632 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> methyl 4-[(2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]pent-4-enoate > <ALOGPS_LOGP> 3.43 > <JCHEM_LOGP> 3.975779677666668 > <ALOGPS_LOGS> -4.79 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 19.500133013488895 > <JCHEM_PKA_STRONGEST_ACIDIC> 18.856802739224833 > <JCHEM_PKA_STRONGEST_BASIC> -6.761418068423435 > <JCHEM_POLAR_SURFACE_AREA> 94.58 > <JCHEM_REFRACTIVITY> 127.41339999999997 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 7.64e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> methyl 4-[(2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]pent-4-enoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0014487 (Ganodernoid C)RDKit 3D 70 73 0 0 0 0 0 0 0 0999 V2000 4.8231 -1.6575 0.7539 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9018 -0.7910 1.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5050 0.4874 1.6584 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2593 1.5715 0.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8443 1.2299 -0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6216 0.1596 -1.2744 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7039 2.1501 -1.3289 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2437 1.7908 -2.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5501 -1.2559 1.3789 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0214 -1.3586 2.8049 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5516 -1.6263 2.6039 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1566 -1.7454 3.5690 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3315 -1.6806 1.1405 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6272 -3.0006 0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9568 -1.1616 0.7019 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0616 -0.4388 -0.4386 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0954 -0.4397 -1.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0319 -0.3649 -2.5462 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4910 -0.5323 -0.7707 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3979 -0.6191 0.7146 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8916 0.6487 1.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2723 0.3260 -0.7951 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9297 1.7826 -0.6391 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5910 0.0955 -2.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0434 0.2700 -2.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8050 1.0856 -1.6317 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5558 2.0050 -1.9191 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6556 0.7738 -0.1827 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9007 -0.0455 0.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6652 2.0033 0.6528 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4705 -0.1110 -0.0234 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2203 -0.3892 1.4426 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1542 -1.4247 1.4969 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2053 -2.4822 2.1578 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4578 -2.6157 0.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8644 -1.4427 0.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6324 0.4377 1.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1907 0.7945 2.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2131 1.8442 0.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7824 2.5270 0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0033 1.0096 -2.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6848 2.6896 -3.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4564 1.3514 -3.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5098 -2.3467 1.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2143 -0.4780 3.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4227 -2.2787 3.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2152 -2.9186 -0.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0621 -3.7578 1.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3549 -3.4527 0.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1076 -1.2807 -1.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9294 0.4817 -1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6203 0.9772 2.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0616 0.5315 1.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7354 1.4566 0.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5685 1.9201 0.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0348 1.9626 -1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7021 2.4646 -0.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0277 0.7621 -2.9446 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3286 -0.9727 -2.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5882 -0.7086 -2.7079 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2033 0.7704 -3.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0884 0.1492 1.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7367 0.3561 -0.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6893 -1.1252 -0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7545 2.1979 1.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4935 2.0193 1.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8456 2.9173 0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7655 -1.1159 -0.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9012 0.4891 2.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1422 -0.8701 1.8366 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 2 0 5 7 1 0 7 8 1 0 2 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 6 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 1 16 22 1 0 22 23 1 6 22 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 28 29 1 1 28 30 1 0 28 31 1 0 31 32 1 0 32 33 1 0 33 34 2 0 20 9 1 0 31 22 1 0 20 13 1 0 33 15 1 0 1 35 1 0 1 36 1 0 3 37 1 0 3 38 1 0 4 39 1 0 4 40 1 0 8 41 1 0 8 42 1 0 8 43 1 0 9 44 1 6 10 45 1 0 10 46 1 0 14 47 1 0 14 48 1 0 14 49 1 0 19 50 1 0 19 51 1 0 21 52 1 0 21 53 1 0 21 54 1 0 23 55 1 0 23 56 1 0 23 57 1 0 24 58 1 0 24 59 1 0 25 60 1 0 25 61 1 0 29 62 1 0 29 63 1 0 29 64 1 0 30 65 1 0 30 66 1 0 30 67 1 0 31 68 1 6 32 69 1 0 32 70 1 0 M END PDB for NP0014487 (Ganodernoid C)HEADER PROTEIN 24-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-JUN-21 0 HETATM 1 C UNK 0 4.823 -1.658 0.754 0.00 0.00 C+0 HETATM 2 C UNK 0 3.902 -0.791 1.253 0.00 0.00 C+0 HETATM 3 C UNK 0 4.505 0.487 1.658 0.00 0.00 C+0 HETATM 4 C UNK 0 4.259 1.571 0.659 0.00 0.00 C+0 HETATM 5 C UNK 0 4.844 1.230 -0.679 0.00 0.00 C+0 HETATM 6 O UNK 0 4.622 0.160 -1.274 0.00 0.00 O+0 HETATM 7 O UNK 0 5.704 2.150 -1.329 0.00 0.00 O+0 HETATM 8 C UNK 0 6.244 1.791 -2.599 0.00 0.00 C+0 HETATM 9 C UNK 0 2.550 -1.256 1.379 0.00 0.00 C+0 HETATM 10 C UNK 0 2.021 -1.359 2.805 0.00 0.00 C+0 HETATM 11 C UNK 0 0.552 -1.626 2.604 0.00 0.00 C+0 HETATM 12 O UNK 0 -0.157 -1.745 3.569 0.00 0.00 O+0 HETATM 13 C UNK 0 0.332 -1.681 1.141 0.00 0.00 C+0 HETATM 14 C UNK 0 0.627 -3.001 0.513 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.957 -1.162 0.702 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.062 -0.439 -0.439 0.00 0.00 C+0 HETATM 17 C UNK 0 0.095 -0.440 -1.324 0.00 0.00 C+0 HETATM 18 O UNK 0 -0.032 -0.365 -2.546 0.00 0.00 O+0 HETATM 19 C UNK 0 1.491 -0.532 -0.771 0.00 0.00 C+0 HETATM 20 C UNK 0 1.398 -0.619 0.715 0.00 0.00 C+0 HETATM 21 C UNK 0 0.892 0.649 1.325 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.272 0.326 -0.795 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.930 1.783 -0.639 0.00 0.00 C+0 HETATM 24 C UNK 0 -2.591 0.096 -2.275 0.00 0.00 C+0 HETATM 25 C UNK 0 -4.043 0.270 -2.592 0.00 0.00 C+0 HETATM 26 C UNK 0 -4.805 1.086 -1.632 0.00 0.00 C+0 HETATM 27 O UNK 0 -5.556 2.005 -1.919 0.00 0.00 O+0 HETATM 28 C UNK 0 -4.656 0.774 -0.183 0.00 0.00 C+0 HETATM 29 C UNK 0 -5.901 -0.046 0.194 0.00 0.00 C+0 HETATM 30 C UNK 0 -4.665 2.003 0.653 0.00 0.00 C+0 HETATM 31 C UNK 0 -3.470 -0.111 -0.023 0.00 0.00 C+0 HETATM 32 C UNK 0 -3.220 -0.389 1.443 0.00 0.00 C+0 HETATM 33 C UNK 0 -2.154 -1.425 1.497 0.00 0.00 C+0 HETATM 34 O UNK 0 -2.205 -2.482 2.158 0.00 0.00 O+0 HETATM 35 H UNK 0 4.458 -2.616 0.435 0.00 0.00 H+0 HETATM 36 H UNK 0 5.864 -1.443 0.663 0.00 0.00 H+0 HETATM 37 H UNK 0 5.632 0.438 1.770 0.00 0.00 H+0 HETATM 38 H UNK 0 4.191 0.795 2.691 0.00 0.00 H+0 HETATM 39 H UNK 0 3.213 1.844 0.476 0.00 0.00 H+0 HETATM 40 H UNK 0 4.782 2.527 0.980 0.00 0.00 H+0 HETATM 41 H UNK 0 7.003 1.010 -2.415 0.00 0.00 H+0 HETATM 42 H UNK 0 6.685 2.690 -3.070 0.00 0.00 H+0 HETATM 43 H UNK 0 5.456 1.351 -3.263 0.00 0.00 H+0 HETATM 44 H UNK 0 2.510 -2.347 1.031 0.00 0.00 H+0 HETATM 45 H UNK 0 2.214 -0.478 3.418 0.00 0.00 H+0 HETATM 46 H UNK 0 2.423 -2.279 3.284 0.00 0.00 H+0 HETATM 47 H UNK 0 1.215 -2.919 -0.441 0.00 0.00 H+0 HETATM 48 H UNK 0 1.062 -3.758 1.202 0.00 0.00 H+0 HETATM 49 H UNK 0 -0.355 -3.453 0.188 0.00 0.00 H+0 HETATM 50 H UNK 0 2.108 -1.281 -1.252 0.00 0.00 H+0 HETATM 51 H UNK 0 1.929 0.482 -1.007 0.00 0.00 H+0 HETATM 52 H UNK 0 1.620 0.977 2.128 0.00 0.00 H+0 HETATM 53 H UNK 0 -0.062 0.532 1.859 0.00 0.00 H+0 HETATM 54 H UNK 0 0.735 1.457 0.584 0.00 0.00 H+0 HETATM 55 H UNK 0 -1.569 1.920 0.395 0.00 0.00 H+0 HETATM 56 H UNK 0 -1.035 1.963 -1.300 0.00 0.00 H+0 HETATM 57 H UNK 0 -2.702 2.465 -0.969 0.00 0.00 H+0 HETATM 58 H UNK 0 -2.028 0.762 -2.945 0.00 0.00 H+0 HETATM 59 H UNK 0 -2.329 -0.973 -2.488 0.00 0.00 H+0 HETATM 60 H UNK 0 -4.588 -0.709 -2.708 0.00 0.00 H+0 HETATM 61 H UNK 0 -4.203 0.770 -3.595 0.00 0.00 H+0 HETATM 62 H UNK 0 -6.088 0.149 1.258 0.00 0.00 H+0 HETATM 63 H UNK 0 -6.737 0.356 -0.393 0.00 0.00 H+0 HETATM 64 H UNK 0 -5.689 -1.125 -0.021 0.00 0.00 H+0 HETATM 65 H UNK 0 -3.755 2.198 1.238 0.00 0.00 H+0 HETATM 66 H UNK 0 -5.494 2.019 1.428 0.00 0.00 H+0 HETATM 67 H UNK 0 -4.846 2.917 0.034 0.00 0.00 H+0 HETATM 68 H UNK 0 -3.765 -1.116 -0.457 0.00 0.00 H+0 HETATM 69 H UNK 0 -2.901 0.489 2.001 0.00 0.00 H+0 HETATM 70 H UNK 0 -4.142 -0.870 1.837 0.00 0.00 H+0 CONECT 1 2 35 36 CONECT 2 1 3 9 CONECT 3 2 4 37 38 CONECT 4 3 5 39 40 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 CONECT 8 7 41 42 43 CONECT 9 2 10 20 44 CONECT 10 9 11 45 46 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 15 20 CONECT 14 13 47 48 49 CONECT 15 13 16 33 CONECT 16 15 17 22 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 50 51 CONECT 20 19 21 9 13 CONECT 21 20 52 53 54 CONECT 22 16 23 24 31 CONECT 23 22 55 56 57 CONECT 24 22 25 58 59 CONECT 25 24 26 60 61 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 30 31 CONECT 29 28 62 63 64 CONECT 30 28 65 66 67 CONECT 31 28 32 22 68 CONECT 32 31 33 69 70 CONECT 33 32 34 15 CONECT 34 33 CONECT 35 1 CONECT 36 1 CONECT 37 3 CONECT 38 3 CONECT 39 4 CONECT 40 4 CONECT 41 8 CONECT 42 8 CONECT 43 8 CONECT 44 9 CONECT 45 10 CONECT 46 10 CONECT 47 14 CONECT 48 14 CONECT 49 14 CONECT 50 19 CONECT 51 19 CONECT 52 21 CONECT 53 21 CONECT 54 21 CONECT 55 23 CONECT 56 23 CONECT 57 23 CONECT 58 24 CONECT 59 24 CONECT 60 25 CONECT 61 25 CONECT 62 29 CONECT 63 29 CONECT 64 29 CONECT 65 30 CONECT 66 30 CONECT 67 30 CONECT 68 31 CONECT 69 32 CONECT 70 32 MASTER 0 0 0 0 0 0 0 0 70 0 146 0 END SMILES for NP0014487 (Ganodernoid C)[H]C([H])=C(C([H])([H])C([H])([H])C(=O)OC([H])([H])[H])[C@@]1([H])C([H])([H])C(=O)[C@]2(C3=C(C(=O)C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3=O)C([H])([H])[H] INCHI for NP0014487 (Ganodernoid C)InChI=1S/C28H36O6/c1-15(8-9-22(33)34-7)16-12-21(32)28(6)24-17(29)13-19-25(2,3)20(31)10-11-26(19,4)23(24)18(30)14-27(16,28)5/h16,19H,1,8-14H2,2-7H3/t16-,19+,26+,27-,28+/m1/s1 3D Structure for NP0014487 (Ganodernoid C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C28H36O6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 468.5900 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 468.25119 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | methyl 4-[(2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]pent-4-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | methyl 4-[(2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]pent-4-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | COC(=O)CCC(=C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C28H36O6/c1-15(8-9-22(33)34-7)16-12-21(32)28(6)24-17(29)13-19-25(2,3)20(31)10-11-26(19,4)23(24)18(30)14-27(16,28)5/h16,19H,1,8-14H2,2-7H3/t16-,19+,26+,27-,28+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | ZSPWZRQMOUBMNW-RTDYZIJUSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA006695 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78440964 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139584993 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|