Showing NP-Card for Ganoderlactone B (NP0014481)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 23:38:15 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:17:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0014481 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Ganoderlactone B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Ganoderlactone B 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 (2S,7R,11R,14S,15R)-2,6,6,11,15-pentamethyl-14-[(2S)-2-methyl-5-oxooxolan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-ene-5,9,12,17-tetrone. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0014481 (Ganoderlactone B)Mrv1652306242119563D 67 71 0 0 0 0 999 V2000 -5.1002 1.3957 0.7118 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6646 0.0509 0.1998 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3674 -1.0090 1.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0547 -0.1860 -1.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0062 0.3839 -1.6775 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2526 -1.1334 -2.0087 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8042 -0.7214 -2.0537 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4022 0.1881 -0.9063 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6346 1.6153 -1.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9637 -0.0200 -0.6249 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4839 -0.3605 0.5831 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2634 -0.0542 1.7651 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7829 -0.2812 2.8868 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6206 0.5266 1.5603 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1801 -0.1773 0.3179 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8252 -1.0129 0.5358 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8649 -2.1177 -0.5104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3933 -1.5414 1.7474 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8777 -2.1973 2.6157 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8374 -1.1360 1.7911 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0864 -0.5367 0.3999 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3545 0.1802 0.3690 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5148 1.3334 1.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8431 0.6008 -0.9896 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3557 0.5302 -0.8796 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5446 -0.5153 0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6603 -1.0837 0.3479 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3689 -0.7707 0.7586 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8091 0.1130 0.1217 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4501 1.2775 1.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4832 0.4266 -1.3060 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0693 0.1351 -1.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2577 0.0194 -2.8610 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0418 1.6595 0.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4175 1.3379 1.7822 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3432 2.1752 0.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4032 -1.1670 0.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7865 -1.9474 0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2538 -0.6735 2.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2833 -2.1143 -1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6764 -1.2917 -3.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1549 -1.6224 -1.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6039 -0.2367 -3.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2413 2.3203 -0.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6585 1.8112 -1.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9929 1.7585 -2.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3035 0.2879 2.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5215 1.6159 1.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0218 -1.2596 0.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2253 -3.0805 -0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1559 -2.3394 -0.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4942 -1.9015 -1.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5045 -2.0006 1.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9341 -0.4123 2.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1468 -1.4466 -0.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3707 2.2664 0.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.4154 1.6396 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8436 1.3533 2.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5447 -0.0590 -1.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6248 1.6834 -1.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7632 1.4933 -0.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7765 0.2781 -1.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4888 1.0085 2.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3657 1.5072 0.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9827 2.2046 0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5759 1.5488 -1.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1204 -0.0951 -2.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 6 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 6 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 18 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 26 27 2 0 0 0 0 26 28 1 0 0 0 0 21 29 1 0 0 0 0 29 30 1 1 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 15 2 1 0 0 0 0 29 16 1 0 0 0 0 15 8 1 0 0 0 0 28 22 1 0 0 0 0 32 10 1 0 0 0 0 1 34 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 3 39 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 1 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 6 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 31 66 1 0 0 0 0 31 67 1 0 0 0 0 M END 3D MOL for NP0014481 (Ganoderlactone B)RDKit 3D 67 71 0 0 0 0 0 0 0 0999 V2000 -5.1002 1.3957 0.7118 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6646 0.0509 0.1998 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3674 -1.0090 1.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0547 -0.1860 -1.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0062 0.3839 -1.6775 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2526 -1.1334 -2.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8042 -0.7214 -2.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4022 0.1881 -0.9063 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6346 1.6153 -1.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9637 -0.0200 -0.6249 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4839 -0.3605 0.5831 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2634 -0.0542 1.7651 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7829 -0.2812 2.8868 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6206 0.5266 1.5603 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1801 -0.1773 0.3179 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8252 -1.0129 0.5358 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8649 -2.1177 -0.5104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3933 -1.5414 1.7474 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8777 -2.1973 2.6157 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8374 -1.1360 1.7911 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0864 -0.5367 0.3999 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3545 0.1802 0.3690 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5148 1.3334 1.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8431 0.6008 -0.9896 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3557 0.5302 -0.8796 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5446 -0.5153 0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6603 -1.0837 0.3479 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3689 -0.7707 0.7586 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8091 0.1130 0.1217 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4501 1.2775 1.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4832 0.4266 -1.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0693 0.1351 -1.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2577 0.0194 -2.8610 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0418 1.6595 0.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4175 1.3379 1.7822 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3432 2.1752 0.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4032 -1.1670 0.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7865 -1.9474 0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2538 -0.6735 2.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2833 -2.1143 -1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6764 -1.2917 -3.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1549 -1.6224 -1.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6039 -0.2367 -3.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2413 2.3203 -0.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6585 1.8112 -1.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9929 1.7585 -2.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3035 0.2879 2.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5215 1.6159 1.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0218 -1.2596 0.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2253 -3.0805 -0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1559 -2.3394 -0.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4942 -1.9015 -1.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5045 -2.0006 1.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9341 -0.4123 2.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1468 -1.4466 -0.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3707 2.2664 0.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.4154 1.6396 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8436 1.3533 2.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5447 -0.0590 -1.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6248 1.6834 -1.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7632 1.4933 -0.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7765 0.2781 -1.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4888 1.0085 2.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3657 1.5072 0.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9827 2.2046 0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5759 1.5488 -1.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1204 -0.0951 -2.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 6 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 11 16 1 0 16 17 1 6 16 18 1 0 18 19 2 0 18 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 26 27 2 0 26 28 1 0 21 29 1 0 29 30 1 1 29 31 1 0 31 32 1 0 32 33 2 0 15 2 1 0 29 16 1 0 15 8 1 0 28 22 1 0 32 10 1 0 1 34 1 0 1 35 1 0 1 36 1 0 3 37 1 0 3 38 1 0 3 39 1 0 6 40 1 0 6 41 1 0 7 42 1 0 7 43 1 0 9 44 1 0 9 45 1 0 9 46 1 0 14 47 1 0 14 48 1 0 15 49 1 1 17 50 1 0 17 51 1 0 17 52 1 0 20 53 1 0 20 54 1 0 21 55 1 6 23 56 1 0 23 57 1 0 23 58 1 0 24 59 1 0 24 60 1 0 25 61 1 0 25 62 1 0 30 63 1 0 30 64 1 0 30 65 1 0 31 66 1 0 31 67 1 0 M END 3D SDF for NP0014481 (Ganoderlactone B)Mrv1652306242119563D 67 71 0 0 0 0 999 V2000 -5.1002 1.3957 0.7118 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6646 0.0509 0.1998 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3674 -1.0090 1.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0547 -0.1860 -1.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0062 0.3839 -1.6775 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2526 -1.1334 -2.0087 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8042 -0.7214 -2.0537 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4022 0.1881 -0.9063 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6346 1.6153 -1.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9637 -0.0200 -0.6249 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4839 -0.3605 0.5831 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2634 -0.0542 1.7651 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7829 -0.2812 2.8868 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6206 0.5266 1.5603 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1801 -0.1773 0.3179 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8252 -1.0129 0.5358 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8649 -2.1177 -0.5104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3933 -1.5414 1.7474 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8777 -2.1973 2.6157 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8374 -1.1360 1.7911 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0864 -0.5367 0.3999 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3545 0.1802 0.3690 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5148 1.3334 1.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8431 0.6008 -0.9896 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3557 0.5302 -0.8796 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5446 -0.5153 0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6603 -1.0837 0.3479 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3689 -0.7707 0.7586 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8091 0.1130 0.1217 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4501 1.2775 1.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4832 0.4266 -1.3060 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0693 0.1351 -1.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2577 0.0194 -2.8610 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0418 1.6595 0.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4175 1.3379 1.7822 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3432 2.1752 0.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4032 -1.1670 0.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7865 -1.9474 0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2538 -0.6735 2.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2833 -2.1143 -1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6764 -1.2917 -3.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1549 -1.6224 -1.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6039 -0.2367 -3.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2413 2.3203 -0.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6585 1.8112 -1.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9929 1.7585 -2.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3035 0.2879 2.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5215 1.6159 1.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0218 -1.2596 0.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2253 -3.0805 -0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1559 -2.3394 -0.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4942 -1.9015 -1.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5045 -2.0006 1.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9341 -0.4123 2.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1468 -1.4466 -0.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3707 2.2664 0.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.4154 1.6396 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8436 1.3533 2.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5447 -0.0590 -1.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6248 1.6834 -1.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7632 1.4933 -0.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7765 0.2781 -1.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4888 1.0085 2.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3657 1.5072 0.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9827 2.2046 0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5759 1.5488 -1.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1204 -0.0951 -2.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 6 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 6 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 18 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 26 27 2 0 0 0 0 26 28 1 0 0 0 0 21 29 1 0 0 0 0 29 30 1 1 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 15 2 1 0 0 0 0 29 16 1 0 0 0 0 15 8 1 0 0 0 0 28 22 1 0 0 0 0 32 10 1 0 0 0 0 1 34 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 3 39 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 1 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 6 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 31 66 1 0 0 0 0 31 67 1 0 0 0 0 M END > <DATABASE_ID> NP0014481 > <DATABASE_NAME> NP-MRD > <SMILES> [H]C([H])([H])[C@@]1(OC(=O)C([H])([H])C1([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/C27H34O6/c1-23(2)16-11-14(28)22-21(24(16,3)9-7-18(23)30)15(29)13-25(4)17(12-19(31)27(22,25)6)26(5)10-8-20(32)33-26/h16-17H,7-13H2,1-6H3/t16-,17-,24-,25+,26-,27-/m0/s1 > <INCHI_KEY> OLACLXTZQVYOIP-LJANSZIASA-N > <FORMULA> C27H34O6 > <MOLECULAR_WEIGHT> 454.563 > <EXACT_MASS> 454.235538815 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 67 > <JCHEM_AVERAGE_POLARIZABILITY> 49.06895020066728 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (2S,7R,11R,14S,15R)-2,6,6,11,15-pentamethyl-14-[(2S)-2-methyl-5-oxooxolan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-5,9,12,17-tetrone > <ALOGPS_LOGP> 3.66 > <JCHEM_LOGP> 3.526795332333335 > <ALOGPS_LOGS> -4.69 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 18.987918647772464 > <JCHEM_PKA_STRONGEST_ACIDIC> 18.033345000758548 > <JCHEM_PKA_STRONGEST_BASIC> -6.773420542399784 > <JCHEM_POLAR_SURFACE_AREA> 94.58000000000001 > <JCHEM_REFRACTIVITY> 121.05669999999996 > <JCHEM_ROTATABLE_BOND_COUNT> 1 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 9.26e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,7R,11R,14S,15R)-2,6,6,11,15-pentamethyl-14-[(2S)-2-methyl-5-oxooxolan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-5,9,12,17-tetrone > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0014481 (Ganoderlactone B)RDKit 3D 67 71 0 0 0 0 0 0 0 0999 V2000 -5.1002 1.3957 0.7118 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6646 0.0509 0.1998 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3674 -1.0090 1.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0547 -0.1860 -1.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0062 0.3839 -1.6775 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2526 -1.1334 -2.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8042 -0.7214 -2.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4022 0.1881 -0.9063 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6346 1.6153 -1.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9637 -0.0200 -0.6249 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4839 -0.3605 0.5831 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2634 -0.0542 1.7651 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7829 -0.2812 2.8868 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6206 0.5266 1.5603 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1801 -0.1773 0.3179 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8252 -1.0129 0.5358 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8649 -2.1177 -0.5104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3933 -1.5414 1.7474 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8777 -2.1973 2.6157 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8374 -1.1360 1.7911 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0864 -0.5367 0.3999 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3545 0.1802 0.3690 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5148 1.3334 1.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8431 0.6008 -0.9896 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3557 0.5302 -0.8796 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5446 -0.5153 0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6603 -1.0837 0.3479 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3689 -0.7707 0.7586 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8091 0.1130 0.1217 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4501 1.2775 1.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4832 0.4266 -1.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0693 0.1351 -1.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2577 0.0194 -2.8610 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0418 1.6595 0.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4175 1.3379 1.7822 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3432 2.1752 0.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4032 -1.1670 0.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7865 -1.9474 0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2538 -0.6735 2.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2833 -2.1143 -1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6764 -1.2917 -3.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1549 -1.6224 -1.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6039 -0.2367 -3.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2413 2.3203 -0.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6585 1.8112 -1.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9929 1.7585 -2.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3035 0.2879 2.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5215 1.6159 1.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0218 -1.2596 0.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2253 -3.0805 -0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1559 -2.3394 -0.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4942 -1.9015 -1.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5045 -2.0006 1.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9341 -0.4123 2.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1468 -1.4466 -0.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3707 2.2664 0.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.4154 1.6396 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8436 1.3533 2.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5447 -0.0590 -1.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6248 1.6834 -1.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7632 1.4933 -0.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7765 0.2781 -1.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4888 1.0085 2.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3657 1.5072 0.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9827 2.2046 0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5759 1.5488 -1.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1204 -0.0951 -2.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 6 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 11 16 1 0 16 17 1 6 16 18 1 0 18 19 2 0 18 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 26 27 2 0 26 28 1 0 21 29 1 0 29 30 1 1 29 31 1 0 31 32 1 0 32 33 2 0 15 2 1 0 29 16 1 0 15 8 1 0 28 22 1 0 32 10 1 0 1 34 1 0 1 35 1 0 1 36 1 0 3 37 1 0 3 38 1 0 3 39 1 0 6 40 1 0 6 41 1 0 7 42 1 0 7 43 1 0 9 44 1 0 9 45 1 0 9 46 1 0 14 47 1 0 14 48 1 0 15 49 1 1 17 50 1 0 17 51 1 0 17 52 1 0 20 53 1 0 20 54 1 0 21 55 1 6 23 56 1 0 23 57 1 0 23 58 1 0 24 59 1 0 24 60 1 0 25 61 1 0 25 62 1 0 30 63 1 0 30 64 1 0 30 65 1 0 31 66 1 0 31 67 1 0 M END PDB for NP0014481 (Ganoderlactone B)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 -5.100 1.396 0.712 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.665 0.051 0.200 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.367 -1.009 1.049 0.00 0.00 C+0 HETATM 4 C UNK 0 -5.055 -0.186 -1.205 0.00 0.00 C+0 HETATM 5 O UNK 0 -6.006 0.384 -1.678 0.00 0.00 O+0 HETATM 6 C UNK 0 -4.253 -1.133 -2.009 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.804 -0.721 -2.054 0.00 0.00 C+0 HETATM 8 C UNK 0 -2.402 0.188 -0.906 0.00 0.00 C+0 HETATM 9 C UNK 0 -2.635 1.615 -1.347 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.964 -0.020 -0.625 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.484 -0.361 0.583 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.263 -0.054 1.765 0.00 0.00 C+0 HETATM 13 O UNK 0 -0.783 -0.281 2.887 0.00 0.00 O+0 HETATM 14 C UNK 0 -2.621 0.527 1.560 0.00 0.00 C+0 HETATM 15 C UNK 0 -3.180 -0.177 0.318 0.00 0.00 C+0 HETATM 16 C UNK 0 0.825 -1.013 0.536 0.00 0.00 C+0 HETATM 17 C UNK 0 0.865 -2.118 -0.510 0.00 0.00 C+0 HETATM 18 C UNK 0 1.393 -1.541 1.747 0.00 0.00 C+0 HETATM 19 O UNK 0 0.878 -2.197 2.616 0.00 0.00 O+0 HETATM 20 C UNK 0 2.837 -1.136 1.791 0.00 0.00 C+0 HETATM 21 C UNK 0 3.086 -0.537 0.400 0.00 0.00 C+0 HETATM 22 C UNK 0 4.354 0.180 0.369 0.00 0.00 C+0 HETATM 23 C UNK 0 4.515 1.333 1.322 0.00 0.00 C+0 HETATM 24 C UNK 0 4.843 0.601 -0.990 0.00 0.00 C+0 HETATM 25 C UNK 0 6.356 0.530 -0.880 0.00 0.00 C+0 HETATM 26 C UNK 0 6.545 -0.515 0.125 0.00 0.00 C+0 HETATM 27 O UNK 0 7.660 -1.084 0.348 0.00 0.00 O+0 HETATM 28 O UNK 0 5.369 -0.771 0.759 0.00 0.00 O+0 HETATM 29 C UNK 0 1.809 0.113 0.122 0.00 0.00 C+0 HETATM 30 C UNK 0 1.450 1.278 1.007 0.00 0.00 C+0 HETATM 31 C UNK 0 1.483 0.427 -1.306 0.00 0.00 C+0 HETATM 32 C UNK 0 0.069 0.135 -1.675 0.00 0.00 C+0 HETATM 33 O UNK 0 -0.258 0.019 -2.861 0.00 0.00 O+0 HETATM 34 H UNK 0 -6.042 1.660 0.147 0.00 0.00 H+0 HETATM 35 H UNK 0 -5.418 1.338 1.782 0.00 0.00 H+0 HETATM 36 H UNK 0 -4.343 2.175 0.637 0.00 0.00 H+0 HETATM 37 H UNK 0 -6.403 -1.167 0.738 0.00 0.00 H+0 HETATM 38 H UNK 0 -4.787 -1.947 0.899 0.00 0.00 H+0 HETATM 39 H UNK 0 -5.254 -0.674 2.098 0.00 0.00 H+0 HETATM 40 H UNK 0 -4.283 -2.114 -1.449 0.00 0.00 H+0 HETATM 41 H UNK 0 -4.676 -1.292 -3.022 0.00 0.00 H+0 HETATM 42 H UNK 0 -2.155 -1.622 -2.000 0.00 0.00 H+0 HETATM 43 H UNK 0 -2.604 -0.237 -3.040 0.00 0.00 H+0 HETATM 44 H UNK 0 -2.241 2.320 -0.591 0.00 0.00 H+0 HETATM 45 H UNK 0 -3.659 1.811 -1.657 0.00 0.00 H+0 HETATM 46 H UNK 0 -1.993 1.759 -2.265 0.00 0.00 H+0 HETATM 47 H UNK 0 -3.304 0.288 2.389 0.00 0.00 H+0 HETATM 48 H UNK 0 -2.522 1.616 1.365 0.00 0.00 H+0 HETATM 49 H UNK 0 -3.022 -1.260 0.502 0.00 0.00 H+0 HETATM 50 H UNK 0 1.225 -3.080 -0.081 0.00 0.00 H+0 HETATM 51 H UNK 0 -0.156 -2.339 -0.895 0.00 0.00 H+0 HETATM 52 H UNK 0 1.494 -1.902 -1.370 0.00 0.00 H+0 HETATM 53 H UNK 0 3.505 -2.001 1.934 0.00 0.00 H+0 HETATM 54 H UNK 0 2.934 -0.412 2.596 0.00 0.00 H+0 HETATM 55 H UNK 0 3.147 -1.447 -0.266 0.00 0.00 H+0 HETATM 56 H UNK 0 4.371 2.266 0.705 0.00 0.00 H+0 HETATM 57 H UNK 0 5.598 1.415 1.640 0.00 0.00 H+0 HETATM 58 H UNK 0 3.844 1.353 2.170 0.00 0.00 H+0 HETATM 59 H UNK 0 4.545 -0.059 -1.802 0.00 0.00 H+0 HETATM 60 H UNK 0 4.625 1.683 -1.202 0.00 0.00 H+0 HETATM 61 H UNK 0 6.763 1.493 -0.503 0.00 0.00 H+0 HETATM 62 H UNK 0 6.777 0.278 -1.873 0.00 0.00 H+0 HETATM 63 H UNK 0 1.489 1.008 2.076 0.00 0.00 H+0 HETATM 64 H UNK 0 0.366 1.507 0.776 0.00 0.00 H+0 HETATM 65 H UNK 0 1.983 2.205 0.777 0.00 0.00 H+0 HETATM 66 H UNK 0 1.576 1.549 -1.425 0.00 0.00 H+0 HETATM 67 H UNK 0 2.120 -0.095 -2.049 0.00 0.00 H+0 CONECT 1 2 34 35 36 CONECT 2 1 3 4 15 CONECT 3 2 37 38 39 CONECT 4 2 5 6 CONECT 5 4 CONECT 6 4 7 40 41 CONECT 7 6 8 42 43 CONECT 8 7 9 10 15 CONECT 9 8 44 45 46 CONECT 10 8 11 32 CONECT 11 10 12 16 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 47 48 CONECT 15 14 2 8 49 CONECT 16 11 17 18 29 CONECT 17 16 50 51 52 CONECT 18 16 19 20 CONECT 19 18 CONECT 20 18 21 53 54 CONECT 21 20 22 29 55 CONECT 22 21 23 24 28 CONECT 23 22 56 57 58 CONECT 24 22 25 59 60 CONECT 25 24 26 61 62 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 22 CONECT 29 21 30 31 16 CONECT 30 29 63 64 65 CONECT 31 29 32 66 67 CONECT 32 31 33 10 CONECT 33 32 CONECT 34 1 CONECT 35 1 CONECT 36 1 CONECT 37 3 CONECT 38 3 CONECT 39 3 CONECT 40 6 CONECT 41 6 CONECT 42 7 CONECT 43 7 CONECT 44 9 CONECT 45 9 CONECT 46 9 CONECT 47 14 CONECT 48 14 CONECT 49 15 CONECT 50 17 CONECT 51 17 CONECT 52 17 CONECT 53 20 CONECT 54 20 CONECT 55 21 CONECT 56 23 CONECT 57 23 CONECT 58 23 CONECT 59 24 CONECT 60 24 CONECT 61 25 CONECT 62 25 CONECT 63 30 CONECT 64 30 CONECT 65 30 CONECT 66 31 CONECT 67 31 MASTER 0 0 0 0 0 0 0 0 67 0 142 0 END SMILES for NP0014481 (Ganoderlactone B)[H]C([H])([H])[C@@]1(OC(=O)C([H])([H])C1([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 NP0014481 (Ganoderlactone B)InChI=1S/C27H34O6/c1-23(2)16-11-14(28)22-21(24(16,3)9-7-18(23)30)15(29)13-25(4)17(12-19(31)27(22,25)6)26(5)10-8-20(32)33-26/h16-17H,7-13H2,1-6H3/t16-,17-,24-,25+,26-,27-/m0/s1 3D Structure for NP0014481 (Ganoderlactone B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C27H34O6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 454.5630 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 454.23554 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,7R,11R,14S,15R)-2,6,6,11,15-pentamethyl-14-[(2S)-2-methyl-5-oxooxolan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-5,9,12,17-tetrone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,7R,11R,14S,15R)-2,6,6,11,15-pentamethyl-14-[(2S)-2-methyl-5-oxooxolan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-5,9,12,17-tetrone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | C[C@]1(CCC(=O)O1)[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/C27H34O6/c1-23(2)16-11-14(28)22-21(24(16,3)9-7-18(23)30)15(29)13-25(4)17(12-19(31)27(22,25)6)26(5)10-8-20(32)33-26/h16-17H,7-13H2,1-6H3/t16-,17-,24-,25+,26-,27-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | OLACLXTZQVYOIP-LJANSZIASA-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 | NPA005876 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 59003477 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 122184973 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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