Showing NP-Card for methyl ganoderate A acetonide (NP0010324)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 19:52:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:05:46 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0010324 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | methyl ganoderate A acetonide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Methyl ganoderate A acetonide belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. methyl ganoderate A acetonide is found in Ganoderma lucidum. It was first documented in 2011 (PMID: 21924611). Based on a literature review very few articles have been published on Methyl ganoderate A acetonide. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0010324 (methyl ganoderate A acetonide)Mrv1652307012121323D 91 95 0 0 0 0 999 V2000 7.9415 -1.1312 1.9419 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1175 -0.3211 0.7874 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0423 0.2434 0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8989 0.0089 0.6983 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1221 1.0929 -0.9995 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6145 2.4706 -0.6071 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7431 1.2127 -1.6206 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1975 -0.0846 -2.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9400 -0.6961 -2.8780 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9159 -0.6425 -1.6530 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7262 0.3412 -1.8256 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7235 0.6340 -3.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5420 -0.4321 -1.3630 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7419 -0.8966 0.1024 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3962 -0.9043 0.7466 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0441 -2.1218 1.3145 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7790 -1.8652 2.4034 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1137 -1.2745 3.4933 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3294 -3.1771 2.9788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7901 -0.9637 2.1860 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5433 -1.1888 1.0566 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9932 -0.9845 1.1554 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5957 -0.0184 0.1834 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9607 0.4499 0.5913 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0058 0.1311 -0.4841 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4542 -0.2594 1.8416 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0562 1.9071 0.8382 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6462 2.3337 1.8173 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4350 2.8516 -0.0985 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3383 2.1957 -0.9214 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6761 1.1672 -0.0835 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3117 1.7858 1.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4738 0.5483 -0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8760 -0.4249 -0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5094 -0.7601 -0.4683 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4490 -2.0415 -1.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2558 0.3292 -1.1901 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4834 1.5564 -0.3812 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5081 0.6654 -2.4177 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9348 0.9264 -2.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7262 1.5193 -2.8117 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7546 -0.9803 2.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8788 -2.1889 1.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9579 -0.8633 2.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8392 0.6517 -1.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7130 3.0549 -0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3027 2.3625 0.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1420 2.9098 -1.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0809 1.7098 -0.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7878 1.8640 -2.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7176 -1.5316 -2.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8932 -1.0667 -0.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9744 1.2473 -1.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9135 -0.3482 -3.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6097 1.2823 -3.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8249 1.0559 -3.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4144 -1.3002 -2.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3651 -0.1152 0.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2403 -1.8880 0.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2099 -0.0780 1.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1922 -1.3621 3.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0322 -1.7818 4.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0804 -0.1907 3.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1253 -2.8676 3.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7097 -3.8359 2.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4986 -3.6442 3.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3825 -2.2842 0.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2494 -0.6437 2.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5864 -1.9445 1.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7059 -0.5457 -0.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9588 -0.9391 -0.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9265 0.8241 -1.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9867 0.2954 0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0298 0.1944 2.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5611 -0.0344 1.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3767 -1.3457 1.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2562 3.2357 -0.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0699 3.7733 0.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8057 1.8253 -1.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6041 3.0137 -1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9423 1.3614 2.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2226 1.6399 1.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4555 2.8903 1.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3772 -2.6106 -0.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5091 -1.9171 -2.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3883 -2.6817 -0.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0219 2.2968 -1.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4412 2.0772 -0.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0952 1.4419 0.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1716 1.6957 -2.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4203 -0.0102 -3.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 1 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 6 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 1 0 0 0 31 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 1 6 0 0 0 35 37 1 0 0 0 0 37 38 1 1 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 37 13 1 0 0 0 0 35 15 1 0 0 0 0 34 21 1 0 0 0 0 31 23 1 0 0 0 0 40 33 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 5 45 1 6 0 0 0 6 46 1 0 0 0 0 6 47 1 0 0 0 0 6 48 1 0 0 0 0 7 49 1 0 0 0 0 7 50 1 0 0 0 0 10 51 1 0 0 0 0 10 52 1 0 0 0 0 11 53 1 1 0 0 0 12 54 1 0 0 0 0 12 55 1 0 0 0 0 12 56 1 0 0 0 0 13 57 1 6 0 0 0 14 58 1 0 0 0 0 14 59 1 0 0 0 0 15 60 1 1 0 0 0 18 61 1 0 0 0 0 18 62 1 0 0 0 0 18 63 1 0 0 0 0 19 64 1 0 0 0 0 19 65 1 0 0 0 0 19 66 1 0 0 0 0 21 67 1 6 0 0 0 22 68 1 0 0 0 0 22 69 1 0 0 0 0 23 70 1 6 0 0 0 25 71 1 0 0 0 0 25 72 1 0 0 0 0 25 73 1 0 0 0 0 26 74 1 0 0 0 0 26 75 1 0 0 0 0 26 76 1 0 0 0 0 29 77 1 0 0 0 0 29 78 1 0 0 0 0 30 79 1 0 0 0 0 30 80 1 0 0 0 0 32 81 1 0 0 0 0 32 82 1 0 0 0 0 32 83 1 0 0 0 0 36 84 1 0 0 0 0 36 85 1 0 0 0 0 36 86 1 0 0 0 0 38 87 1 0 0 0 0 38 88 1 0 0 0 0 38 89 1 0 0 0 0 39 90 1 0 0 0 0 39 91 1 0 0 0 0 M END 3D MOL for NP0010324 (methyl ganoderate A acetonide)RDKit 3D 91 95 0 0 0 0 0 0 0 0999 V2000 7.9415 -1.1312 1.9419 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1175 -0.3211 0.7874 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0423 0.2434 0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8989 0.0089 0.6983 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1221 1.0929 -0.9995 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6145 2.4706 -0.6071 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7431 1.2127 -1.6206 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1975 -0.0846 -2.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9400 -0.6961 -2.8780 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9159 -0.6425 -1.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7262 0.3412 -1.8256 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7235 0.6340 -3.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5420 -0.4321 -1.3630 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7419 -0.8966 0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3962 -0.9043 0.7466 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0441 -2.1218 1.3145 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7790 -1.8652 2.4034 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1137 -1.2745 3.4933 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3294 -3.1771 2.9788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7901 -0.9637 2.1860 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5433 -1.1888 1.0566 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9932 -0.9845 1.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5957 -0.0184 0.1834 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9607 0.4499 0.5913 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0058 0.1311 -0.4841 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4542 -0.2594 1.8416 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0562 1.9071 0.8382 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6462 2.3337 1.8173 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4350 2.8516 -0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3383 2.1957 -0.9214 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6761 1.1672 -0.0835 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3117 1.7858 1.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4738 0.5483 -0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8760 -0.4249 -0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5094 -0.7601 -0.4683 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4490 -2.0415 -1.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2558 0.3292 -1.1901 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4834 1.5564 -0.3812 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5081 0.6654 -2.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9348 0.9264 -2.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7262 1.5193 -2.8117 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7546 -0.9803 2.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8788 -2.1889 1.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9579 -0.8633 2.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8392 0.6517 -1.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7130 3.0549 -0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3027 2.3625 0.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1420 2.9098 -1.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0809 1.7098 -0.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7878 1.8640 -2.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7176 -1.5316 -2.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8932 -1.0667 -0.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9744 1.2473 -1.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9135 -0.3482 -3.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6097 1.2823 -3.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8249 1.0559 -3.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4144 -1.3002 -2.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3651 -0.1152 0.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2403 -1.8880 0.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2099 -0.0780 1.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1922 -1.3621 3.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0322 -1.7818 4.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0804 -0.1907 3.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1253 -2.8676 3.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7097 -3.8359 2.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4986 -3.6442 3.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3825 -2.2842 0.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2494 -0.6437 2.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5864 -1.9445 1.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7059 -0.5457 -0.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9588 -0.9391 -0.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9265 0.8241 -1.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9867 0.2954 0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0298 0.1944 2.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5611 -0.0344 1.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3767 -1.3457 1.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2562 3.2357 -0.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0699 3.7733 0.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8057 1.8253 -1.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6041 3.0137 -1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9423 1.3614 2.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2226 1.6399 1.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4555 2.8903 1.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3772 -2.6106 -0.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5091 -1.9171 -2.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3883 -2.6817 -0.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0219 2.2968 -1.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4412 2.0772 -0.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0952 1.4419 0.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1716 1.6957 -2.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4203 -0.0102 -3.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 1 17 19 1 0 17 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 6 24 26 1 0 24 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 30 31 1 0 31 32 1 1 31 33 1 0 33 34 2 0 34 35 1 0 35 36 1 6 35 37 1 0 37 38 1 1 37 39 1 0 39 40 1 0 40 41 2 0 37 13 1 0 35 15 1 0 34 21 1 0 31 23 1 0 40 33 1 0 1 42 1 0 1 43 1 0 1 44 1 0 5 45 1 6 6 46 1 0 6 47 1 0 6 48 1 0 7 49 1 0 7 50 1 0 10 51 1 0 10 52 1 0 11 53 1 1 12 54 1 0 12 55 1 0 12 56 1 0 13 57 1 6 14 58 1 0 14 59 1 0 15 60 1 1 18 61 1 0 18 62 1 0 18 63 1 0 19 64 1 0 19 65 1 0 19 66 1 0 21 67 1 6 22 68 1 0 22 69 1 0 23 70 1 6 25 71 1 0 25 72 1 0 25 73 1 0 26 74 1 0 26 75 1 0 26 76 1 0 29 77 1 0 29 78 1 0 30 79 1 0 30 80 1 0 32 81 1 0 32 82 1 0 32 83 1 0 36 84 1 0 36 85 1 0 36 86 1 0 38 87 1 0 38 88 1 0 38 89 1 0 39 90 1 0 39 91 1 0 M END 3D SDF for NP0010324 (methyl ganoderate A acetonide)Mrv1652307012121323D 91 95 0 0 0 0 999 V2000 7.9415 -1.1312 1.9419 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1175 -0.3211 0.7874 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0423 0.2434 0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8989 0.0089 0.6983 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1221 1.0929 -0.9995 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6145 2.4706 -0.6071 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7431 1.2127 -1.6206 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1975 -0.0846 -2.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9400 -0.6961 -2.8780 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9159 -0.6425 -1.6530 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7262 0.3412 -1.8256 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7235 0.6340 -3.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5420 -0.4321 -1.3630 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7419 -0.8966 0.1024 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3962 -0.9043 0.7466 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0441 -2.1218 1.3145 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7790 -1.8652 2.4034 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1137 -1.2745 3.4933 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3294 -3.1771 2.9788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7901 -0.9637 2.1860 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5433 -1.1888 1.0566 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9932 -0.9845 1.1554 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5957 -0.0184 0.1834 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9607 0.4499 0.5913 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0058 0.1311 -0.4841 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4542 -0.2594 1.8416 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0562 1.9071 0.8382 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6462 2.3337 1.8173 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4350 2.8516 -0.0985 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3383 2.1957 -0.9214 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6761 1.1672 -0.0835 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3117 1.7858 1.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4738 0.5483 -0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8760 -0.4249 -0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5094 -0.7601 -0.4683 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4490 -2.0415 -1.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2558 0.3292 -1.1901 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4834 1.5564 -0.3812 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5081 0.6654 -2.4177 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9348 0.9264 -2.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7262 1.5193 -2.8117 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7546 -0.9803 2.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8788 -2.1889 1.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9579 -0.8633 2.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8392 0.6517 -1.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7130 3.0549 -0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3027 2.3625 0.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1420 2.9098 -1.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0809 1.7098 -0.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7878 1.8640 -2.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7176 -1.5316 -2.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8932 -1.0667 -0.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9744 1.2473 -1.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9135 -0.3482 -3.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6097 1.2823 -3.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8249 1.0559 -3.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4144 -1.3002 -2.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3651 -0.1152 0.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2403 -1.8880 0.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2099 -0.0780 1.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1922 -1.3621 3.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0322 -1.7818 4.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0804 -0.1907 3.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1253 -2.8676 3.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7097 -3.8359 2.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4986 -3.6442 3.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3825 -2.2842 0.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2494 -0.6437 2.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5864 -1.9445 1.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7059 -0.5457 -0.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9588 -0.9391 -0.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9265 0.8241 -1.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9867 0.2954 0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0298 0.1944 2.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5611 -0.0344 1.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3767 -1.3457 1.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2562 3.2357 -0.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0699 3.7733 0.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8057 1.8253 -1.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6041 3.0137 -1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9423 1.3614 2.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2226 1.6399 1.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4555 2.8903 1.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3772 -2.6106 -0.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5091 -1.9171 -2.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3883 -2.6817 -0.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0219 2.2968 -1.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4412 2.0772 -0.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0952 1.4419 0.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1716 1.6957 -2.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4203 -0.0102 -3.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 1 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 6 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 1 0 0 0 31 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 1 6 0 0 0 35 37 1 0 0 0 0 37 38 1 1 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 37 13 1 0 0 0 0 35 15 1 0 0 0 0 34 21 1 0 0 0 0 31 23 1 0 0 0 0 40 33 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 5 45 1 6 0 0 0 6 46 1 0 0 0 0 6 47 1 0 0 0 0 6 48 1 0 0 0 0 7 49 1 0 0 0 0 7 50 1 0 0 0 0 10 51 1 0 0 0 0 10 52 1 0 0 0 0 11 53 1 1 0 0 0 12 54 1 0 0 0 0 12 55 1 0 0 0 0 12 56 1 0 0 0 0 13 57 1 6 0 0 0 14 58 1 0 0 0 0 14 59 1 0 0 0 0 15 60 1 1 0 0 0 18 61 1 0 0 0 0 18 62 1 0 0 0 0 18 63 1 0 0 0 0 19 64 1 0 0 0 0 19 65 1 0 0 0 0 19 66 1 0 0 0 0 21 67 1 6 0 0 0 22 68 1 0 0 0 0 22 69 1 0 0 0 0 23 70 1 6 0 0 0 25 71 1 0 0 0 0 25 72 1 0 0 0 0 25 73 1 0 0 0 0 26 74 1 0 0 0 0 26 75 1 0 0 0 0 26 76 1 0 0 0 0 29 77 1 0 0 0 0 29 78 1 0 0 0 0 30 79 1 0 0 0 0 30 80 1 0 0 0 0 32 81 1 0 0 0 0 32 82 1 0 0 0 0 32 83 1 0 0 0 0 36 84 1 0 0 0 0 36 85 1 0 0 0 0 36 86 1 0 0 0 0 38 87 1 0 0 0 0 38 88 1 0 0 0 0 38 89 1 0 0 0 0 39 90 1 0 0 0 0 39 91 1 0 0 0 0 M END > <DATABASE_ID> NP0010324 > <DATABASE_NAME> NP-MRD > <SMILES> [H]C([H])([H])OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@]2([H])OC(O[C@]3([H])C4=C(C(=O)C([H])([H])[C@@]1(C([H])([H])[H])[C@@]24C([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])C3([H])[H])(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C34H50O7/c1-18(13-20(35)14-19(2)29(38)39-10)21-15-26-34(9)28-23(40-31(5,6)41-26)16-24-30(3,4)25(37)11-12-32(24,7)27(28)22(36)17-33(21,34)8/h18-19,21,23-24,26H,11-17H2,1-10H3/t18-,19-,21-,23+,24+,26+,32+,33-,34+/m1/s1 > <INCHI_KEY> UPFROXHCAPHGNO-MHOQKGQJSA-N > <FORMULA> C34H50O7 > <MOLECULAR_WEIGHT> 570.767 > <EXACT_MASS> 570.35565395 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 91 > <JCHEM_AVERAGE_POLARIZABILITY> 65.00129279891188 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> methyl (2R,6R)-6-[(1S,3R,8S,12R,13R,15S,20R)-4,4,8,12,17,17,20-heptamethyl-5,10-dioxo-16,18-dioxapentacyclo[10.6.2.0^{3,8}.0^{9,19}.0^{15,20}]icos-9(19)-en-13-yl]-2-methyl-4-oxoheptanoate > <ALOGPS_LOGP> 4.49 > <JCHEM_LOGP> 5.151700575999997 > <ALOGPS_LOGS> -5.63 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 19.627454503808625 > <JCHEM_PKA_STRONGEST_ACIDIC> 17.83207033197042 > <JCHEM_PKA_STRONGEST_BASIC> -4.067875668483284 > <JCHEM_POLAR_SURFACE_AREA> 95.97000000000001 > <JCHEM_REFRACTIVITY> 155.9054 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.35e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> methyl (2R,6R)-6-[(1S,3R,8S,12R,13R,15S,20R)-4,4,8,12,17,17,20-heptamethyl-5,10-dioxo-16,18-dioxapentacyclo[10.6.2.0^{3,8}.0^{9,19}.0^{15,20}]icos-9(19)-en-13-yl]-2-methyl-4-oxoheptanoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0010324 (methyl ganoderate A acetonide)RDKit 3D 91 95 0 0 0 0 0 0 0 0999 V2000 7.9415 -1.1312 1.9419 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1175 -0.3211 0.7874 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0423 0.2434 0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8989 0.0089 0.6983 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1221 1.0929 -0.9995 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6145 2.4706 -0.6071 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7431 1.2127 -1.6206 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1975 -0.0846 -2.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9400 -0.6961 -2.8780 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9159 -0.6425 -1.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7262 0.3412 -1.8256 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7235 0.6340 -3.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5420 -0.4321 -1.3630 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7419 -0.8966 0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3962 -0.9043 0.7466 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0441 -2.1218 1.3145 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7790 -1.8652 2.4034 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1137 -1.2745 3.4933 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3294 -3.1771 2.9788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7901 -0.9637 2.1860 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5433 -1.1888 1.0566 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9932 -0.9845 1.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5957 -0.0184 0.1834 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9607 0.4499 0.5913 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0058 0.1311 -0.4841 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4542 -0.2594 1.8416 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0562 1.9071 0.8382 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6462 2.3337 1.8173 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4350 2.8516 -0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3383 2.1957 -0.9214 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6761 1.1672 -0.0835 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3117 1.7858 1.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4738 0.5483 -0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8760 -0.4249 -0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5094 -0.7601 -0.4683 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4490 -2.0415 -1.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2558 0.3292 -1.1901 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4834 1.5564 -0.3812 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5081 0.6654 -2.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9348 0.9264 -2.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7262 1.5193 -2.8117 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7546 -0.9803 2.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8788 -2.1889 1.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9579 -0.8633 2.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8392 0.6517 -1.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7130 3.0549 -0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3027 2.3625 0.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1420 2.9098 -1.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0809 1.7098 -0.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7878 1.8640 -2.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7176 -1.5316 -2.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8932 -1.0667 -0.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9744 1.2473 -1.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9135 -0.3482 -3.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6097 1.2823 -3.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8249 1.0559 -3.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4144 -1.3002 -2.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3651 -0.1152 0.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2403 -1.8880 0.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2099 -0.0780 1.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1922 -1.3621 3.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0322 -1.7818 4.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0804 -0.1907 3.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1253 -2.8676 3.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7097 -3.8359 2.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4986 -3.6442 3.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3825 -2.2842 0.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2494 -0.6437 2.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5864 -1.9445 1.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7059 -0.5457 -0.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9588 -0.9391 -0.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9265 0.8241 -1.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9867 0.2954 0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0298 0.1944 2.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5611 -0.0344 1.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3767 -1.3457 1.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2562 3.2357 -0.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0699 3.7733 0.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8057 1.8253 -1.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6041 3.0137 -1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9423 1.3614 2.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2226 1.6399 1.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4555 2.8903 1.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3772 -2.6106 -0.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5091 -1.9171 -2.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3883 -2.6817 -0.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0219 2.2968 -1.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4412 2.0772 -0.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0952 1.4419 0.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1716 1.6957 -2.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4203 -0.0102 -3.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 1 17 19 1 0 17 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 6 24 26 1 0 24 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 30 31 1 0 31 32 1 1 31 33 1 0 33 34 2 0 34 35 1 0 35 36 1 6 35 37 1 0 37 38 1 1 37 39 1 0 39 40 1 0 40 41 2 0 37 13 1 0 35 15 1 0 34 21 1 0 31 23 1 0 40 33 1 0 1 42 1 0 1 43 1 0 1 44 1 0 5 45 1 6 6 46 1 0 6 47 1 0 6 48 1 0 7 49 1 0 7 50 1 0 10 51 1 0 10 52 1 0 11 53 1 1 12 54 1 0 12 55 1 0 12 56 1 0 13 57 1 6 14 58 1 0 14 59 1 0 15 60 1 1 18 61 1 0 18 62 1 0 18 63 1 0 19 64 1 0 19 65 1 0 19 66 1 0 21 67 1 6 22 68 1 0 22 69 1 0 23 70 1 6 25 71 1 0 25 72 1 0 25 73 1 0 26 74 1 0 26 75 1 0 26 76 1 0 29 77 1 0 29 78 1 0 30 79 1 0 30 80 1 0 32 81 1 0 32 82 1 0 32 83 1 0 36 84 1 0 36 85 1 0 36 86 1 0 38 87 1 0 38 88 1 0 38 89 1 0 39 90 1 0 39 91 1 0 M END PDB for NP0010324 (methyl ganoderate A acetonide)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 7.941 -1.131 1.942 0.00 0.00 C+0 HETATM 2 O UNK 0 8.117 -0.321 0.787 0.00 0.00 O+0 HETATM 3 C UNK 0 7.042 0.243 0.184 0.00 0.00 C+0 HETATM 4 O UNK 0 5.899 0.009 0.698 0.00 0.00 O+0 HETATM 5 C UNK 0 7.122 1.093 -1.000 0.00 0.00 C+0 HETATM 6 C UNK 0 7.614 2.471 -0.607 0.00 0.00 C+0 HETATM 7 C UNK 0 5.743 1.213 -1.621 0.00 0.00 C+0 HETATM 8 C UNK 0 5.197 -0.085 -2.075 0.00 0.00 C+0 HETATM 9 O UNK 0 5.940 -0.696 -2.878 0.00 0.00 O+0 HETATM 10 C UNK 0 3.916 -0.643 -1.653 0.00 0.00 C+0 HETATM 11 C UNK 0 2.726 0.341 -1.826 0.00 0.00 C+0 HETATM 12 C UNK 0 2.724 0.634 -3.312 0.00 0.00 C+0 HETATM 13 C UNK 0 1.542 -0.432 -1.363 0.00 0.00 C+0 HETATM 14 C UNK 0 1.742 -0.897 0.102 0.00 0.00 C+0 HETATM 15 C UNK 0 0.396 -0.904 0.747 0.00 0.00 C+0 HETATM 16 O UNK 0 0.044 -2.122 1.315 0.00 0.00 O+0 HETATM 17 C UNK 0 -0.779 -1.865 2.403 0.00 0.00 C+0 HETATM 18 C UNK 0 0.114 -1.274 3.493 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.329 -3.177 2.979 0.00 0.00 C+0 HETATM 20 O UNK 0 -1.790 -0.964 2.186 0.00 0.00 O+0 HETATM 21 C UNK 0 -2.543 -1.189 1.057 0.00 0.00 C+0 HETATM 22 C UNK 0 -3.993 -0.985 1.155 0.00 0.00 C+0 HETATM 23 C UNK 0 -4.596 -0.018 0.183 0.00 0.00 C+0 HETATM 24 C UNK 0 -5.961 0.450 0.591 0.00 0.00 C+0 HETATM 25 C UNK 0 -7.006 0.131 -0.484 0.00 0.00 C+0 HETATM 26 C UNK 0 -6.454 -0.259 1.842 0.00 0.00 C+0 HETATM 27 C UNK 0 -6.056 1.907 0.838 0.00 0.00 C+0 HETATM 28 O UNK 0 -6.646 2.334 1.817 0.00 0.00 O+0 HETATM 29 C UNK 0 -5.435 2.852 -0.099 0.00 0.00 C+0 HETATM 30 C UNK 0 -4.338 2.196 -0.921 0.00 0.00 C+0 HETATM 31 C UNK 0 -3.676 1.167 -0.084 0.00 0.00 C+0 HETATM 32 C UNK 0 -3.312 1.786 1.250 0.00 0.00 C+0 HETATM 33 C UNK 0 -2.474 0.548 -0.725 0.00 0.00 C+0 HETATM 34 C UNK 0 -1.876 -0.425 -0.063 0.00 0.00 C+0 HETATM 35 C UNK 0 -0.509 -0.760 -0.468 0.00 0.00 C+0 HETATM 36 C UNK 0 -0.449 -2.042 -1.272 0.00 0.00 C+0 HETATM 37 C UNK 0 0.256 0.329 -1.190 0.00 0.00 C+0 HETATM 38 C UNK 0 0.483 1.556 -0.381 0.00 0.00 C+0 HETATM 39 C UNK 0 -0.508 0.665 -2.418 0.00 0.00 C+0 HETATM 40 C UNK 0 -1.935 0.926 -2.002 0.00 0.00 C+0 HETATM 41 O UNK 0 -2.726 1.519 -2.812 0.00 0.00 O+0 HETATM 42 H UNK 0 8.755 -0.980 2.653 0.00 0.00 H+0 HETATM 43 H UNK 0 7.879 -2.189 1.627 0.00 0.00 H+0 HETATM 44 H UNK 0 6.958 -0.863 2.397 0.00 0.00 H+0 HETATM 45 H UNK 0 7.839 0.652 -1.770 0.00 0.00 H+0 HETATM 46 H UNK 0 6.713 3.055 -0.330 0.00 0.00 H+0 HETATM 47 H UNK 0 8.303 2.362 0.256 0.00 0.00 H+0 HETATM 48 H UNK 0 8.142 2.910 -1.494 0.00 0.00 H+0 HETATM 49 H UNK 0 5.081 1.710 -0.880 0.00 0.00 H+0 HETATM 50 H UNK 0 5.788 1.864 -2.541 0.00 0.00 H+0 HETATM 51 H UNK 0 3.718 -1.532 -2.336 0.00 0.00 H+0 HETATM 52 H UNK 0 3.893 -1.067 -0.644 0.00 0.00 H+0 HETATM 53 H UNK 0 2.974 1.247 -1.291 0.00 0.00 H+0 HETATM 54 H UNK 0 2.914 -0.348 -3.833 0.00 0.00 H+0 HETATM 55 H UNK 0 3.610 1.282 -3.519 0.00 0.00 H+0 HETATM 56 H UNK 0 1.825 1.056 -3.720 0.00 0.00 H+0 HETATM 57 H UNK 0 1.414 -1.300 -2.027 0.00 0.00 H+0 HETATM 58 H UNK 0 2.365 -0.115 0.573 0.00 0.00 H+0 HETATM 59 H UNK 0 2.240 -1.888 0.125 0.00 0.00 H+0 HETATM 60 H UNK 0 0.210 -0.078 1.447 0.00 0.00 H+0 HETATM 61 H UNK 0 1.192 -1.362 3.260 0.00 0.00 H+0 HETATM 62 H UNK 0 -0.032 -1.782 4.473 0.00 0.00 H+0 HETATM 63 H UNK 0 -0.080 -0.191 3.657 0.00 0.00 H+0 HETATM 64 H UNK 0 -2.125 -2.868 3.706 0.00 0.00 H+0 HETATM 65 H UNK 0 -1.710 -3.836 2.170 0.00 0.00 H+0 HETATM 66 H UNK 0 -0.499 -3.644 3.544 0.00 0.00 H+0 HETATM 67 H UNK 0 -2.382 -2.284 0.815 0.00 0.00 H+0 HETATM 68 H UNK 0 -4.249 -0.644 2.184 0.00 0.00 H+0 HETATM 69 H UNK 0 -4.586 -1.944 1.046 0.00 0.00 H+0 HETATM 70 H UNK 0 -4.706 -0.546 -0.787 0.00 0.00 H+0 HETATM 71 H UNK 0 -6.959 -0.939 -0.778 0.00 0.00 H+0 HETATM 72 H UNK 0 -6.926 0.824 -1.348 0.00 0.00 H+0 HETATM 73 H UNK 0 -7.987 0.295 0.004 0.00 0.00 H+0 HETATM 74 H UNK 0 -6.030 0.194 2.766 0.00 0.00 H+0 HETATM 75 H UNK 0 -7.561 -0.034 1.903 0.00 0.00 H+0 HETATM 76 H UNK 0 -6.377 -1.346 1.796 0.00 0.00 H+0 HETATM 77 H UNK 0 -6.256 3.236 -0.767 0.00 0.00 H+0 HETATM 78 H UNK 0 -5.070 3.773 0.431 0.00 0.00 H+0 HETATM 79 H UNK 0 -4.806 1.825 -1.847 0.00 0.00 H+0 HETATM 80 H UNK 0 -3.604 3.014 -1.123 0.00 0.00 H+0 HETATM 81 H UNK 0 -3.942 1.361 2.076 0.00 0.00 H+0 HETATM 82 H UNK 0 -2.223 1.640 1.437 0.00 0.00 H+0 HETATM 83 H UNK 0 -3.455 2.890 1.270 0.00 0.00 H+0 HETATM 84 H UNK 0 -1.377 -2.611 -0.979 0.00 0.00 H+0 HETATM 85 H UNK 0 -0.509 -1.917 -2.348 0.00 0.00 H+0 HETATM 86 H UNK 0 0.388 -2.682 -0.961 0.00 0.00 H+0 HETATM 87 H UNK 0 1.022 2.297 -1.046 0.00 0.00 H+0 HETATM 88 H UNK 0 -0.441 2.077 -0.079 0.00 0.00 H+0 HETATM 89 H UNK 0 1.095 1.442 0.529 0.00 0.00 H+0 HETATM 90 H UNK 0 -0.172 1.696 -2.755 0.00 0.00 H+0 HETATM 91 H UNK 0 -0.420 -0.010 -3.262 0.00 0.00 H+0 CONECT 1 2 42 43 44 CONECT 2 1 3 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 7 45 CONECT 6 5 46 47 48 CONECT 7 5 8 49 50 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 51 52 CONECT 11 10 12 13 53 CONECT 12 11 54 55 56 CONECT 13 11 14 37 57 CONECT 14 13 15 58 59 CONECT 15 14 16 35 60 CONECT 16 15 17 CONECT 17 16 18 19 20 CONECT 18 17 61 62 63 CONECT 19 17 64 65 66 CONECT 20 17 21 CONECT 21 20 22 34 67 CONECT 22 21 23 68 69 CONECT 23 22 24 31 70 CONECT 24 23 25 26 27 CONECT 25 24 71 72 73 CONECT 26 24 74 75 76 CONECT 27 24 28 29 CONECT 28 27 CONECT 29 27 30 77 78 CONECT 30 29 31 79 80 CONECT 31 30 32 33 23 CONECT 32 31 81 82 83 CONECT 33 31 34 40 CONECT 34 33 35 21 CONECT 35 34 36 37 15 CONECT 36 35 84 85 86 CONECT 37 35 38 39 13 CONECT 38 37 87 88 89 CONECT 39 37 40 90 91 CONECT 40 39 41 33 CONECT 41 40 CONECT 42 1 CONECT 43 1 CONECT 44 1 CONECT 45 5 CONECT 46 6 CONECT 47 6 CONECT 48 6 CONECT 49 7 CONECT 50 7 CONECT 51 10 CONECT 52 10 CONECT 53 11 CONECT 54 12 CONECT 55 12 CONECT 56 12 CONECT 57 13 CONECT 58 14 CONECT 59 14 CONECT 60 15 CONECT 61 18 CONECT 62 18 CONECT 63 18 CONECT 64 19 CONECT 65 19 CONECT 66 19 CONECT 67 21 CONECT 68 22 CONECT 69 22 CONECT 70 23 CONECT 71 25 CONECT 72 25 CONECT 73 25 CONECT 74 26 CONECT 75 26 CONECT 76 26 CONECT 77 29 CONECT 78 29 CONECT 79 30 CONECT 80 30 CONECT 81 32 CONECT 82 32 CONECT 83 32 CONECT 84 36 CONECT 85 36 CONECT 86 36 CONECT 87 38 CONECT 88 38 CONECT 89 38 CONECT 90 39 CONECT 91 39 MASTER 0 0 0 0 0 0 0 0 91 0 190 0 END SMILES for NP0010324 (methyl ganoderate A acetonide)[H]C([H])([H])OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@]2([H])OC(O[C@]3([H])C4=C(C(=O)C([H])([H])[C@@]1(C([H])([H])[H])[C@@]24C([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])C3([H])[H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0010324 (methyl ganoderate A acetonide)InChI=1S/C34H50O7/c1-18(13-20(35)14-19(2)29(38)39-10)21-15-26-34(9)28-23(40-31(5,6)41-26)16-24-30(3,4)25(37)11-12-32(24,7)27(28)22(36)17-33(21,34)8/h18-19,21,23-24,26H,11-17H2,1-10H3/t18-,19-,21-,23+,24+,26+,32+,33-,34+/m1/s1 3D Structure for NP0010324 (methyl ganoderate A acetonide) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C34H50O7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 570.7670 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 570.35565 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | methyl (2R,6R)-6-[(1S,3R,8S,12R,13R,15S,20R)-4,4,8,12,17,17,20-heptamethyl-5,10-dioxo-16,18-dioxapentacyclo[10.6.2.0^{3,8}.0^{9,19}.0^{15,20}]icos-9(19)-en-13-yl]-2-methyl-4-oxoheptanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | methyl (2R,6R)-6-[(1S,3R,8S,12R,13R,15S,20R)-4,4,8,12,17,17,20-heptamethyl-5,10-dioxo-16,18-dioxapentacyclo[10.6.2.0^{3,8}.0^{9,19}.0^{15,20}]icos-9(19)-en-13-yl]-2-methyl-4-oxoheptanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | COC(=O)[C@H](C)CC(=O)C[C@@H](C)[C@H]1C[C@@H]2OC(C)(C)O[C@H]3C[C@H]4C(C)(C)C(=O)CC[C@]4(C)C4=C3[C@@]2(C)[C@]1(C)CC4=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C34H50O7/c1-18(13-20(35)14-19(2)29(38)39-10)21-15-26-34(9)28-23(40-31(5,6)41-26)16-24-30(3,4)25(37)11-12-32(24,7)27(28)22(36)17-33(21,34)8/h18-19,21,23-24,26H,11-17H2,1-10H3/t18-,19-,21-,23+,24+,26+,32+,33-,34+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | UPFROXHCAPHGNO-MHOQKGQJSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Triterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Triterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Substituents |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA000961 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 28484364 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 57402629 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|