Showing NP-Card for 7-O-ethyl ganoderic acid O (NP0009412)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 06:48:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:03:11 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0009412 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 7-O-ethyl ganoderic acid O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 7-O-Ethylganoderic Acid O, also known as 7-O-ethylganoderate O, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 7-O-ethyl ganoderic acid O is found in Ganoderma lucidum. It was first documented in 2010 (PMID: 20706913). Based on a literature review very few articles have been published on 7-O-Ethylganoderic Acid O. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0009412 (7-O-ethyl ganoderic acid O)Mrv1652307012120323D 105108 0 0 0 0 999 V2000 3.1202 -0.8987 -4.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2431 0.0897 -3.6242 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4816 -0.1458 -2.2927 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7470 0.6999 -1.4328 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8260 1.4419 -0.6232 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7304 0.3449 -0.0995 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1075 0.7975 0.2179 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2020 2.1412 0.8752 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8499 0.9302 -1.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8431 -0.2930 0.9561 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2138 -0.3618 0.5276 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2717 -0.2901 1.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6920 -0.3543 1.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9368 -0.1609 2.6602 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2378 -1.6472 0.6580 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8056 -1.7599 1.0849 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0523 -0.4292 0.9811 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0310 0.1895 2.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6103 -0.6721 0.6062 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0237 -0.1566 -0.4593 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4076 -0.4643 -0.6938 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4376 -1.8185 -1.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1785 0.5723 -1.3767 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3221 0.4620 -2.7710 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1454 1.4116 -3.7194 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3273 1.1551 -5.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8178 2.5579 -3.3955 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5830 0.5573 -0.7197 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5443 -0.5029 0.3214 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4581 -0.2632 1.4461 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3889 -1.3735 2.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8893 -0.0791 1.1415 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3606 1.0706 0.3142 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8907 0.9975 0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4579 0.8985 -0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6434 0.8554 -2.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9202 0.8274 -1.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5000 0.7331 -2.1301 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6919 0.8678 0.1198 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6875 -0.0088 2.3439 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6946 -0.8773 2.6535 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4585 -0.7234 3.9166 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9641 -1.7971 1.8661 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0697 -0.4968 0.6925 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7117 0.7064 1.4924 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5568 -1.7291 1.3260 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9249 -1.5583 1.5755 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8086 -1.9170 -4.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8659 -0.8377 -5.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1880 -0.7307 -4.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3778 1.1188 -3.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1917 -0.2712 -3.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1083 1.4016 -1.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3106 1.9247 0.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3782 2.1460 -1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8376 -0.3873 -0.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2001 2.6455 0.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7663 2.1024 1.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7891 2.8937 0.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6103 1.8796 -1.6229 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9326 1.0026 -0.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7054 0.0461 -1.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8832 -0.1846 2.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9060 0.1444 0.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2497 0.2669 1.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1386 -1.3584 1.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4214 -1.9175 -0.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8139 -2.3987 1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6974 -2.2113 2.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3099 -2.4565 0.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0607 0.6994 2.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8399 0.8824 2.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1165 -0.6463 3.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2143 -1.6293 -2.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4285 -2.4044 -0.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3355 -2.4043 -1.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8027 1.5787 -1.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3913 0.7288 -5.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1143 0.3905 -5.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6446 2.0560 -5.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8165 1.5423 -0.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3161 0.3436 -1.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7702 -1.5225 -0.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1404 0.6681 2.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4171 -1.4381 2.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7519 -1.0676 3.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2258 -2.3623 2.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3247 -1.0376 0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0047 1.1881 -0.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1884 2.0078 0.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4131 1.0331 1.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0790 1.8154 -2.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8899 0.0429 -2.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2877 0.7464 -3.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5658 1.5741 0.8305 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1877 -1.5413 4.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2901 0.2807 4.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5370 -0.8578 3.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2219 1.2303 1.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6279 0.4406 2.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4732 1.5330 1.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6647 -2.6433 0.6947 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9752 -2.0136 2.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0016 -1.0247 2.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4469 -2.5364 1.6158 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 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 1 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 10 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 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 6 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 23 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 32 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 2 0 0 0 0 29 44 1 0 0 0 0 44 45 1 1 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 20 4 1 0 0 0 0 44 21 1 0 0 0 0 17 6 1 0 0 0 0 47 19 1 0 0 0 0 1 48 1 0 0 0 0 1 49 1 0 0 0 0 1 50 1 0 0 0 0 2 51 1 0 0 0 0 2 52 1 0 0 0 0 4 53 1 6 0 0 0 5 54 1 0 0 0 0 5 55 1 0 0 0 0 6 56 1 6 0 0 0 8 57 1 0 0 0 0 8 58 1 0 0 0 0 8 59 1 0 0 0 0 9 60 1 0 0 0 0 9 61 1 0 0 0 0 9 62 1 0 0 0 0 10 63 1 1 0 0 0 13 64 1 0 0 0 0 13 65 1 0 0 0 0 13 66 1 0 0 0 0 15 67 1 0 0 0 0 15 68 1 0 0 0 0 16 69 1 0 0 0 0 16 70 1 0 0 0 0 18 71 1 0 0 0 0 18 72 1 0 0 0 0 18 73 1 0 0 0 0 22 74 1 0 0 0 0 22 75 1 0 0 0 0 22 76 1 0 0 0 0 23 77 1 6 0 0 0 26 78 1 0 0 0 0 26 79 1 0 0 0 0 26 80 1 0 0 0 0 28 81 1 0 0 0 0 28 82 1 0 0 0 0 29 83 1 6 0 0 0 30 84 1 1 0 0 0 31 85 1 0 0 0 0 31 86 1 0 0 0 0 31 87 1 0 0 0 0 32 88 1 6 0 0 0 33 89 1 0 0 0 0 33 90 1 0 0 0 0 34 91 1 0 0 0 0 36 92 1 0 0 0 0 36 93 1 0 0 0 0 36 94 1 0 0 0 0 39 95 1 0 0 0 0 42 96 1 0 0 0 0 42 97 1 0 0 0 0 42 98 1 0 0 0 0 45 99 1 0 0 0 0 45100 1 0 0 0 0 45101 1 0 0 0 0 46102 1 0 0 0 0 46103 1 0 0 0 0 47104 1 0 0 0 0 47105 1 0 0 0 0 M END 3D MOL for NP0009412 (7-O-ethyl ganoderic acid O)RDKit 3D 105108 0 0 0 0 0 0 0 0999 V2000 3.1202 -0.8987 -4.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2431 0.0897 -3.6242 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4816 -0.1458 -2.2927 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7470 0.6999 -1.4328 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8260 1.4419 -0.6232 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7304 0.3449 -0.0995 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1075 0.7975 0.2179 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2020 2.1412 0.8752 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8499 0.9302 -1.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8431 -0.2930 0.9561 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2138 -0.3618 0.5276 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2717 -0.2901 1.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6920 -0.3543 1.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9368 -0.1609 2.6602 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2378 -1.6472 0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8056 -1.7599 1.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0523 -0.4292 0.9811 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0310 0.1895 2.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6103 -0.6721 0.6062 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0237 -0.1566 -0.4593 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4076 -0.4643 -0.6938 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4376 -1.8185 -1.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1785 0.5723 -1.3767 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3221 0.4620 -2.7710 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1454 1.4116 -3.7194 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3273 1.1551 -5.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8178 2.5579 -3.3955 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5830 0.5573 -0.7197 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5443 -0.5029 0.3214 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4581 -0.2632 1.4461 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3889 -1.3735 2.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8893 -0.0791 1.1415 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3606 1.0706 0.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8907 0.9975 0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4579 0.8985 -0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6434 0.8554 -2.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9202 0.8274 -1.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5000 0.7331 -2.1301 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6919 0.8678 0.1198 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6875 -0.0088 2.3439 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6946 -0.8773 2.6535 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4585 -0.7234 3.9166 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9641 -1.7971 1.8661 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0697 -0.4968 0.6925 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7117 0.7064 1.4924 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5568 -1.7291 1.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9249 -1.5583 1.5755 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8086 -1.9170 -4.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8659 -0.8377 -5.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1880 -0.7307 -4.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3778 1.1188 -3.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1917 -0.2712 -3.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1083 1.4016 -1.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3106 1.9247 0.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3782 2.1460 -1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8376 -0.3873 -0.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2001 2.6455 0.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7663 2.1024 1.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7891 2.8937 0.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6103 1.8796 -1.6229 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9326 1.0026 -0.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7054 0.0461 -1.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8832 -0.1846 2.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9060 0.1444 0.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2497 0.2669 1.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1386 -1.3584 1.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4214 -1.9175 -0.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8139 -2.3987 1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6974 -2.2113 2.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3099 -2.4565 0.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0607 0.6994 2.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8399 0.8824 2.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1165 -0.6463 3.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2143 -1.6293 -2.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4285 -2.4044 -0.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3355 -2.4043 -1.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8027 1.5787 -1.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3913 0.7288 -5.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1143 0.3905 -5.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6446 2.0560 -5.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8165 1.5423 -0.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3161 0.3436 -1.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7702 -1.5225 -0.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1404 0.6681 2.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4171 -1.4381 2.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7519 -1.0676 3.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2258 -2.3623 2.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3247 -1.0376 0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0047 1.1881 -0.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1884 2.0078 0.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4131 1.0331 1.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0790 1.8154 -2.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8899 0.0429 -2.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2877 0.7464 -3.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5658 1.5741 0.8305 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1877 -1.5413 4.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2901 0.2807 4.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5370 -0.8578 3.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2219 1.2303 1.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6279 0.4406 2.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4732 1.5330 1.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6647 -2.6433 0.6947 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9752 -2.0136 2.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0016 -1.0247 2.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4469 -2.5364 1.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 1 7 9 1 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 2 0 10 15 1 0 15 16 1 0 16 17 1 0 17 18 1 1 17 19 1 0 19 20 2 0 20 21 1 0 21 22 1 6 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 2 0 23 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 30 32 1 0 32 33 1 0 33 34 1 0 34 35 2 0 35 36 1 0 35 37 1 0 37 38 2 0 37 39 1 0 32 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 29 44 1 0 44 45 1 1 44 46 1 0 46 47 1 0 20 4 1 0 44 21 1 0 17 6 1 0 47 19 1 0 1 48 1 0 1 49 1 0 1 50 1 0 2 51 1 0 2 52 1 0 4 53 1 6 5 54 1 0 5 55 1 0 6 56 1 6 8 57 1 0 8 58 1 0 8 59 1 0 9 60 1 0 9 61 1 0 9 62 1 0 10 63 1 1 13 64 1 0 13 65 1 0 13 66 1 0 15 67 1 0 15 68 1 0 16 69 1 0 16 70 1 0 18 71 1 0 18 72 1 0 18 73 1 0 22 74 1 0 22 75 1 0 22 76 1 0 23 77 1 6 26 78 1 0 26 79 1 0 26 80 1 0 28 81 1 0 28 82 1 0 29 83 1 6 30 84 1 1 31 85 1 0 31 86 1 0 31 87 1 0 32 88 1 6 33 89 1 0 33 90 1 0 34 91 1 0 36 92 1 0 36 93 1 0 36 94 1 0 39 95 1 0 42 96 1 0 42 97 1 0 42 98 1 0 45 99 1 0 45100 1 0 45101 1 0 46102 1 0 46103 1 0 47104 1 0 47105 1 0 M END 3D SDF for NP0009412 (7-O-ethyl ganoderic acid O)Mrv1652307012120323D 105108 0 0 0 0 999 V2000 3.1202 -0.8987 -4.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2431 0.0897 -3.6242 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4816 -0.1458 -2.2927 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7470 0.6999 -1.4328 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8260 1.4419 -0.6232 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7304 0.3449 -0.0995 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1075 0.7975 0.2179 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2020 2.1412 0.8752 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8499 0.9302 -1.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8431 -0.2930 0.9561 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2138 -0.3618 0.5276 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2717 -0.2901 1.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6920 -0.3543 1.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9368 -0.1609 2.6602 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2378 -1.6472 0.6580 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8056 -1.7599 1.0849 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0523 -0.4292 0.9811 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0310 0.1895 2.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6103 -0.6721 0.6062 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0237 -0.1566 -0.4593 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4076 -0.4643 -0.6938 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4376 -1.8185 -1.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1785 0.5723 -1.3767 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3221 0.4620 -2.7710 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1454 1.4116 -3.7194 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3273 1.1551 -5.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8178 2.5579 -3.3955 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5830 0.5573 -0.7197 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5443 -0.5029 0.3214 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4581 -0.2632 1.4461 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3889 -1.3735 2.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8893 -0.0791 1.1415 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3606 1.0706 0.3142 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8907 0.9975 0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4579 0.8985 -0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6434 0.8554 -2.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9202 0.8274 -1.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5000 0.7331 -2.1301 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6919 0.8678 0.1198 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6875 -0.0088 2.3439 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6946 -0.8773 2.6535 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4585 -0.7234 3.9166 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9641 -1.7971 1.8661 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0697 -0.4968 0.6925 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7117 0.7064 1.4924 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5568 -1.7291 1.3260 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9249 -1.5583 1.5755 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8086 -1.9170 -4.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8659 -0.8377 -5.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1880 -0.7307 -4.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3778 1.1188 -3.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1917 -0.2712 -3.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1083 1.4016 -1.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3106 1.9247 0.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3782 2.1460 -1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8376 -0.3873 -0.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2001 2.6455 0.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7663 2.1024 1.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7891 2.8937 0.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6103 1.8796 -1.6229 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9326 1.0026 -0.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7054 0.0461 -1.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8832 -0.1846 2.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9060 0.1444 0.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2497 0.2669 1.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1386 -1.3584 1.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4214 -1.9175 -0.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8139 -2.3987 1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6974 -2.2113 2.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3099 -2.4565 0.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0607 0.6994 2.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8399 0.8824 2.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1165 -0.6463 3.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2143 -1.6293 -2.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4285 -2.4044 -0.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3355 -2.4043 -1.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8027 1.5787 -1.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3913 0.7288 -5.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1143 0.3905 -5.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6446 2.0560 -5.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8165 1.5423 -0.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3161 0.3436 -1.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7702 -1.5225 -0.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1404 0.6681 2.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4171 -1.4381 2.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7519 -1.0676 3.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2258 -2.3623 2.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3247 -1.0376 0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0047 1.1881 -0.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1884 2.0078 0.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4131 1.0331 1.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0790 1.8154 -2.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8899 0.0429 -2.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2877 0.7464 -3.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5658 1.5741 0.8305 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1877 -1.5413 4.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2901 0.2807 4.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5370 -0.8578 3.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2219 1.2303 1.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6279 0.4406 2.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4732 1.5330 1.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6647 -2.6433 0.6947 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9752 -2.0136 2.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0016 -1.0247 2.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4469 -2.5364 1.6158 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 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 1 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 10 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 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 6 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 23 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 32 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 2 0 0 0 0 29 44 1 0 0 0 0 44 45 1 1 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 20 4 1 0 0 0 0 44 21 1 0 0 0 0 17 6 1 0 0 0 0 47 19 1 0 0 0 0 1 48 1 0 0 0 0 1 49 1 0 0 0 0 1 50 1 0 0 0 0 2 51 1 0 0 0 0 2 52 1 0 0 0 0 4 53 1 6 0 0 0 5 54 1 0 0 0 0 5 55 1 0 0 0 0 6 56 1 6 0 0 0 8 57 1 0 0 0 0 8 58 1 0 0 0 0 8 59 1 0 0 0 0 9 60 1 0 0 0 0 9 61 1 0 0 0 0 9 62 1 0 0 0 0 10 63 1 1 0 0 0 13 64 1 0 0 0 0 13 65 1 0 0 0 0 13 66 1 0 0 0 0 15 67 1 0 0 0 0 15 68 1 0 0 0 0 16 69 1 0 0 0 0 16 70 1 0 0 0 0 18 71 1 0 0 0 0 18 72 1 0 0 0 0 18 73 1 0 0 0 0 22 74 1 0 0 0 0 22 75 1 0 0 0 0 22 76 1 0 0 0 0 23 77 1 6 0 0 0 26 78 1 0 0 0 0 26 79 1 0 0 0 0 26 80 1 0 0 0 0 28 81 1 0 0 0 0 28 82 1 0 0 0 0 29 83 1 6 0 0 0 30 84 1 1 0 0 0 31 85 1 0 0 0 0 31 86 1 0 0 0 0 31 87 1 0 0 0 0 32 88 1 6 0 0 0 33 89 1 0 0 0 0 33 90 1 0 0 0 0 34 91 1 0 0 0 0 36 92 1 0 0 0 0 36 93 1 0 0 0 0 36 94 1 0 0 0 0 39 95 1 0 0 0 0 42 96 1 0 0 0 0 42 97 1 0 0 0 0 42 98 1 0 0 0 0 45 99 1 0 0 0 0 45100 1 0 0 0 0 45101 1 0 0 0 0 46102 1 0 0 0 0 46103 1 0 0 0 0 47104 1 0 0 0 0 47105 1 0 0 0 0 M END > <DATABASE_ID> NP0009412 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)C(=C(/[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]2(C3=C(C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])[C@@]3([H])OC([H])([H])C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C38H58O9/c1-12-44-29-20-30-35(7,8)31(46-24(5)40)16-17-36(30,9)26-15-18-37(10)27(19-32(47-25(6)41)38(37,11)33(26)29)22(3)28(45-23(4)39)14-13-21(2)34(42)43/h13,22,27-32H,12,14-20H2,1-11H3,(H,42,43)/b21-13+/t22-,27+,28-,29+,30-,31+,32-,36+,37+,38-/m0/s1 > <INCHI_KEY> AECSEKNULZXYNZ-AHVORFFJSA-N > <FORMULA> C38H58O9 > <MOLECULAR_WEIGHT> 658.873 > <EXACT_MASS> 658.408083448 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 105 > <JCHEM_AVERAGE_POLARIZABILITY> 75.55359729196071 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2E,5S,6S)-5-(acetyloxy)-6-[(2S,5R,7R,9R,11R,12S,14R,15R)-5,12-bis(acetyloxy)-9-ethoxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid > <ALOGPS_LOGP> 6.78 > <JCHEM_LOGP> 5.451288878333333 > <ALOGPS_LOGS> -6.21 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.416203712047983 > <JCHEM_PKA_STRONGEST_BASIC> -4.170258144718189 > <JCHEM_POLAR_SURFACE_AREA> 125.43 > <JCHEM_REFRACTIVITY> 177.83970000000008 > <JCHEM_ROTATABLE_BOND_COUNT> 13 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 4.04e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> (2E,5S,6S)-5-(acetyloxy)-6-[(2S,5R,7R,9R,11R,12S,14R,15R)-5,12-bis(acetyloxy)-9-ethoxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0009412 (7-O-ethyl ganoderic acid O)RDKit 3D 105108 0 0 0 0 0 0 0 0999 V2000 3.1202 -0.8987 -4.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2431 0.0897 -3.6242 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4816 -0.1458 -2.2927 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7470 0.6999 -1.4328 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8260 1.4419 -0.6232 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7304 0.3449 -0.0995 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1075 0.7975 0.2179 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2020 2.1412 0.8752 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8499 0.9302 -1.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8431 -0.2930 0.9561 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2138 -0.3618 0.5276 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2717 -0.2901 1.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6920 -0.3543 1.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9368 -0.1609 2.6602 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2378 -1.6472 0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8056 -1.7599 1.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0523 -0.4292 0.9811 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0310 0.1895 2.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6103 -0.6721 0.6062 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0237 -0.1566 -0.4593 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4076 -0.4643 -0.6938 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4376 -1.8185 -1.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1785 0.5723 -1.3767 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3221 0.4620 -2.7710 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1454 1.4116 -3.7194 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3273 1.1551 -5.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8178 2.5579 -3.3955 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5830 0.5573 -0.7197 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5443 -0.5029 0.3214 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4581 -0.2632 1.4461 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3889 -1.3735 2.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8893 -0.0791 1.1415 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3606 1.0706 0.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8907 0.9975 0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4579 0.8985 -0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6434 0.8554 -2.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9202 0.8274 -1.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5000 0.7331 -2.1301 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6919 0.8678 0.1198 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6875 -0.0088 2.3439 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6946 -0.8773 2.6535 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4585 -0.7234 3.9166 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9641 -1.7971 1.8661 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0697 -0.4968 0.6925 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7117 0.7064 1.4924 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5568 -1.7291 1.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9249 -1.5583 1.5755 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8086 -1.9170 -4.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8659 -0.8377 -5.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1880 -0.7307 -4.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3778 1.1188 -3.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1917 -0.2712 -3.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1083 1.4016 -1.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3106 1.9247 0.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3782 2.1460 -1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8376 -0.3873 -0.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2001 2.6455 0.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7663 2.1024 1.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7891 2.8937 0.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6103 1.8796 -1.6229 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9326 1.0026 -0.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7054 0.0461 -1.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8832 -0.1846 2.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9060 0.1444 0.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2497 0.2669 1.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1386 -1.3584 1.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4214 -1.9175 -0.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8139 -2.3987 1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6974 -2.2113 2.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3099 -2.4565 0.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0607 0.6994 2.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8399 0.8824 2.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1165 -0.6463 3.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2143 -1.6293 -2.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4285 -2.4044 -0.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3355 -2.4043 -1.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8027 1.5787 -1.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3913 0.7288 -5.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1143 0.3905 -5.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6446 2.0560 -5.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8165 1.5423 -0.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3161 0.3436 -1.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7702 -1.5225 -0.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1404 0.6681 2.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4171 -1.4381 2.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7519 -1.0676 3.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2258 -2.3623 2.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3247 -1.0376 0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0047 1.1881 -0.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1884 2.0078 0.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4131 1.0331 1.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0790 1.8154 -2.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8899 0.0429 -2.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2877 0.7464 -3.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5658 1.5741 0.8305 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1877 -1.5413 4.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2901 0.2807 4.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5370 -0.8578 3.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2219 1.2303 1.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6279 0.4406 2.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4732 1.5330 1.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6647 -2.6433 0.6947 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9752 -2.0136 2.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0016 -1.0247 2.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4469 -2.5364 1.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 1 7 9 1 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 2 0 10 15 1 0 15 16 1 0 16 17 1 0 17 18 1 1 17 19 1 0 19 20 2 0 20 21 1 0 21 22 1 6 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 2 0 23 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 30 32 1 0 32 33 1 0 33 34 1 0 34 35 2 0 35 36 1 0 35 37 1 0 37 38 2 0 37 39 1 0 32 40 1 0 40 41 1 0 41 42 1 0 41 43 2 0 29 44 1 0 44 45 1 1 44 46 1 0 46 47 1 0 20 4 1 0 44 21 1 0 17 6 1 0 47 19 1 0 1 48 1 0 1 49 1 0 1 50 1 0 2 51 1 0 2 52 1 0 4 53 1 6 5 54 1 0 5 55 1 0 6 56 1 6 8 57 1 0 8 58 1 0 8 59 1 0 9 60 1 0 9 61 1 0 9 62 1 0 10 63 1 1 13 64 1 0 13 65 1 0 13 66 1 0 15 67 1 0 15 68 1 0 16 69 1 0 16 70 1 0 18 71 1 0 18 72 1 0 18 73 1 0 22 74 1 0 22 75 1 0 22 76 1 0 23 77 1 6 26 78 1 0 26 79 1 0 26 80 1 0 28 81 1 0 28 82 1 0 29 83 1 6 30 84 1 1 31 85 1 0 31 86 1 0 31 87 1 0 32 88 1 6 33 89 1 0 33 90 1 0 34 91 1 0 36 92 1 0 36 93 1 0 36 94 1 0 39 95 1 0 42 96 1 0 42 97 1 0 42 98 1 0 45 99 1 0 45100 1 0 45101 1 0 46102 1 0 46103 1 0 47104 1 0 47105 1 0 M END PDB for NP0009412 (7-O-ethyl ganoderic acid O)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 3.120 -0.899 -4.407 0.00 0.00 C+0 HETATM 2 C UNK 0 2.243 0.090 -3.624 0.00 0.00 C+0 HETATM 3 O UNK 0 2.482 -0.146 -2.293 0.00 0.00 O+0 HETATM 4 C UNK 0 1.747 0.700 -1.433 0.00 0.00 C+0 HETATM 5 C UNK 0 2.826 1.442 -0.623 0.00 0.00 C+0 HETATM 6 C UNK 0 3.730 0.345 -0.100 0.00 0.00 C+0 HETATM 7 C UNK 0 5.107 0.798 0.218 0.00 0.00 C+0 HETATM 8 C UNK 0 5.202 2.141 0.875 0.00 0.00 C+0 HETATM 9 C UNK 0 5.850 0.930 -1.126 0.00 0.00 C+0 HETATM 10 C UNK 0 5.843 -0.293 0.956 0.00 0.00 C+0 HETATM 11 O UNK 0 7.214 -0.362 0.528 0.00 0.00 O+0 HETATM 12 C UNK 0 8.272 -0.290 1.435 0.00 0.00 C+0 HETATM 13 C UNK 0 9.692 -0.354 1.055 0.00 0.00 C+0 HETATM 14 O UNK 0 7.937 -0.161 2.660 0.00 0.00 O+0 HETATM 15 C UNK 0 5.238 -1.647 0.658 0.00 0.00 C+0 HETATM 16 C UNK 0 3.806 -1.760 1.085 0.00 0.00 C+0 HETATM 17 C UNK 0 3.052 -0.429 0.981 0.00 0.00 C+0 HETATM 18 C UNK 0 3.031 0.190 2.331 0.00 0.00 C+0 HETATM 19 C UNK 0 1.610 -0.672 0.606 0.00 0.00 C+0 HETATM 20 C UNK 0 1.024 -0.157 -0.459 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.408 -0.464 -0.694 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.438 -1.819 -1.363 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.179 0.572 -1.377 0.00 0.00 C+0 HETATM 24 O UNK 0 -1.322 0.462 -2.771 0.00 0.00 O+0 HETATM 25 C UNK 0 -1.145 1.412 -3.719 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.327 1.155 -5.187 0.00 0.00 C+0 HETATM 27 O UNK 0 -0.818 2.558 -3.396 0.00 0.00 O+0 HETATM 28 C UNK 0 -2.583 0.557 -0.720 0.00 0.00 C+0 HETATM 29 C UNK 0 -2.544 -0.503 0.321 0.00 0.00 C+0 HETATM 30 C UNK 0 -3.458 -0.263 1.446 0.00 0.00 C+0 HETATM 31 C UNK 0 -3.389 -1.373 2.506 0.00 0.00 C+0 HETATM 32 C UNK 0 -4.889 -0.079 1.141 0.00 0.00 C+0 HETATM 33 C UNK 0 -5.361 1.071 0.314 0.00 0.00 C+0 HETATM 34 C UNK 0 -6.891 0.998 0.228 0.00 0.00 C+0 HETATM 35 C UNK 0 -7.458 0.899 -0.932 0.00 0.00 C+0 HETATM 36 C UNK 0 -6.643 0.855 -2.168 0.00 0.00 C+0 HETATM 37 C UNK 0 -8.920 0.827 -1.042 0.00 0.00 C+0 HETATM 38 O UNK 0 -9.500 0.733 -2.130 0.00 0.00 O+0 HETATM 39 O UNK 0 -9.692 0.868 0.120 0.00 0.00 O+0 HETATM 40 O UNK 0 -5.688 -0.009 2.344 0.00 0.00 O+0 HETATM 41 C UNK 0 -6.695 -0.877 2.654 0.00 0.00 C+0 HETATM 42 C UNK 0 -7.458 -0.723 3.917 0.00 0.00 C+0 HETATM 43 O UNK 0 -6.964 -1.797 1.866 0.00 0.00 O+0 HETATM 44 C UNK 0 -1.070 -0.497 0.693 0.00 0.00 C+0 HETATM 45 C UNK 0 -0.712 0.706 1.492 0.00 0.00 C+0 HETATM 46 C UNK 0 -0.557 -1.729 1.326 0.00 0.00 C+0 HETATM 47 C UNK 0 0.925 -1.558 1.575 0.00 0.00 C+0 HETATM 48 H UNK 0 2.809 -1.917 -4.104 0.00 0.00 H+0 HETATM 49 H UNK 0 2.866 -0.838 -5.506 0.00 0.00 H+0 HETATM 50 H UNK 0 4.188 -0.731 -4.213 0.00 0.00 H+0 HETATM 51 H UNK 0 2.378 1.119 -3.963 0.00 0.00 H+0 HETATM 52 H UNK 0 1.192 -0.271 -3.828 0.00 0.00 H+0 HETATM 53 H UNK 0 1.108 1.402 -1.942 0.00 0.00 H+0 HETATM 54 H UNK 0 2.311 1.925 0.212 0.00 0.00 H+0 HETATM 55 H UNK 0 3.378 2.146 -1.276 0.00 0.00 H+0 HETATM 56 H UNK 0 3.838 -0.387 -0.959 0.00 0.00 H+0 HETATM 57 H UNK 0 4.200 2.646 0.998 0.00 0.00 H+0 HETATM 58 H UNK 0 5.766 2.102 1.845 0.00 0.00 H+0 HETATM 59 H UNK 0 5.789 2.894 0.268 0.00 0.00 H+0 HETATM 60 H UNK 0 5.610 1.880 -1.623 0.00 0.00 H+0 HETATM 61 H UNK 0 6.933 1.003 -0.834 0.00 0.00 H+0 HETATM 62 H UNK 0 5.705 0.046 -1.746 0.00 0.00 H+0 HETATM 63 H UNK 0 5.883 -0.185 2.037 0.00 0.00 H+0 HETATM 64 H UNK 0 9.906 0.144 0.090 0.00 0.00 H+0 HETATM 65 H UNK 0 10.250 0.267 1.816 0.00 0.00 H+0 HETATM 66 H UNK 0 10.139 -1.358 1.127 0.00 0.00 H+0 HETATM 67 H UNK 0 5.421 -1.918 -0.395 0.00 0.00 H+0 HETATM 68 H UNK 0 5.814 -2.399 1.269 0.00 0.00 H+0 HETATM 69 H UNK 0 3.697 -2.211 2.092 0.00 0.00 H+0 HETATM 70 H UNK 0 3.310 -2.457 0.371 0.00 0.00 H+0 HETATM 71 H UNK 0 2.061 0.699 2.535 0.00 0.00 H+0 HETATM 72 H UNK 0 3.840 0.882 2.574 0.00 0.00 H+0 HETATM 73 H UNK 0 3.116 -0.646 3.088 0.00 0.00 H+0 HETATM 74 H UNK 0 -0.214 -1.629 -2.444 0.00 0.00 H+0 HETATM 75 H UNK 0 0.429 -2.404 -0.998 0.00 0.00 H+0 HETATM 76 H UNK 0 -1.335 -2.404 -1.205 0.00 0.00 H+0 HETATM 77 H UNK 0 -0.803 1.579 -1.157 0.00 0.00 H+0 HETATM 78 H UNK 0 -0.391 0.729 -5.620 0.00 0.00 H+0 HETATM 79 H UNK 0 -2.114 0.391 -5.371 0.00 0.00 H+0 HETATM 80 H UNK 0 -1.645 2.056 -5.733 0.00 0.00 H+0 HETATM 81 H UNK 0 -2.817 1.542 -0.302 0.00 0.00 H+0 HETATM 82 H UNK 0 -3.316 0.344 -1.534 0.00 0.00 H+0 HETATM 83 H UNK 0 -2.770 -1.523 -0.108 0.00 0.00 H+0 HETATM 84 H UNK 0 -3.140 0.668 2.023 0.00 0.00 H+0 HETATM 85 H UNK 0 -4.417 -1.438 2.981 0.00 0.00 H+0 HETATM 86 H UNK 0 -2.752 -1.068 3.357 0.00 0.00 H+0 HETATM 87 H UNK 0 -3.226 -2.362 2.086 0.00 0.00 H+0 HETATM 88 H UNK 0 -5.325 -1.038 0.650 0.00 0.00 H+0 HETATM 89 H UNK 0 -5.005 1.188 -0.683 0.00 0.00 H+0 HETATM 90 H UNK 0 -5.188 2.008 0.905 0.00 0.00 H+0 HETATM 91 H UNK 0 -7.413 1.033 1.148 0.00 0.00 H+0 HETATM 92 H UNK 0 -6.079 1.815 -2.298 0.00 0.00 H+0 HETATM 93 H UNK 0 -5.890 0.043 -2.119 0.00 0.00 H+0 HETATM 94 H UNK 0 -7.288 0.746 -3.065 0.00 0.00 H+0 HETATM 95 H UNK 0 -9.566 1.574 0.831 0.00 0.00 H+0 HETATM 96 H UNK 0 -7.188 -1.541 4.630 0.00 0.00 H+0 HETATM 97 H UNK 0 -7.290 0.281 4.373 0.00 0.00 H+0 HETATM 98 H UNK 0 -8.537 -0.858 3.670 0.00 0.00 H+0 HETATM 99 H UNK 0 0.222 1.230 1.122 0.00 0.00 H+0 HETATM 100 H UNK 0 -0.628 0.441 2.567 0.00 0.00 H+0 HETATM 101 H UNK 0 -1.473 1.533 1.442 0.00 0.00 H+0 HETATM 102 H UNK 0 -0.665 -2.643 0.695 0.00 0.00 H+0 HETATM 103 H UNK 0 -0.975 -2.014 2.302 0.00 0.00 H+0 HETATM 104 H UNK 0 1.002 -1.025 2.570 0.00 0.00 H+0 HETATM 105 H UNK 0 1.447 -2.536 1.616 0.00 0.00 H+0 CONECT 1 2 48 49 50 CONECT 2 1 3 51 52 CONECT 3 2 4 CONECT 4 3 5 20 53 CONECT 5 4 6 54 55 CONECT 6 5 7 17 56 CONECT 7 6 8 9 10 CONECT 8 7 57 58 59 CONECT 9 7 60 61 62 CONECT 10 7 11 15 63 CONECT 11 10 12 CONECT 12 11 13 14 CONECT 13 12 64 65 66 CONECT 14 12 CONECT 15 10 16 67 68 CONECT 16 15 17 69 70 CONECT 17 16 18 19 6 CONECT 18 17 71 72 73 CONECT 19 17 20 47 CONECT 20 19 21 4 CONECT 21 20 22 23 44 CONECT 22 21 74 75 76 CONECT 23 21 24 28 77 CONECT 24 23 25 CONECT 25 24 26 27 CONECT 26 25 78 79 80 CONECT 27 25 CONECT 28 23 29 81 82 CONECT 29 28 30 44 83 CONECT 30 29 31 32 84 CONECT 31 30 85 86 87 CONECT 32 30 33 40 88 CONECT 33 32 34 89 90 CONECT 34 33 35 91 CONECT 35 34 36 37 CONECT 36 35 92 93 94 CONECT 37 35 38 39 CONECT 38 37 CONECT 39 37 95 CONECT 40 32 41 CONECT 41 40 42 43 CONECT 42 41 96 97 98 CONECT 43 41 CONECT 44 29 45 46 21 CONECT 45 44 99 100 101 CONECT 46 44 47 102 103 CONECT 47 46 19 104 105 CONECT 48 1 CONECT 49 1 CONECT 50 1 CONECT 51 2 CONECT 52 2 CONECT 53 4 CONECT 54 5 CONECT 55 5 CONECT 56 6 CONECT 57 8 CONECT 58 8 CONECT 59 8 CONECT 60 9 CONECT 61 9 CONECT 62 9 CONECT 63 10 CONECT 64 13 CONECT 65 13 CONECT 66 13 CONECT 67 15 CONECT 68 15 CONECT 69 16 CONECT 70 16 CONECT 71 18 CONECT 72 18 CONECT 73 18 CONECT 74 22 CONECT 75 22 CONECT 76 22 CONECT 77 23 CONECT 78 26 CONECT 79 26 CONECT 80 26 CONECT 81 28 CONECT 82 28 CONECT 83 29 CONECT 84 30 CONECT 85 31 CONECT 86 31 CONECT 87 31 CONECT 88 32 CONECT 89 33 CONECT 90 33 CONECT 91 34 CONECT 92 36 CONECT 93 36 CONECT 94 36 CONECT 95 39 CONECT 96 42 CONECT 97 42 CONECT 98 42 CONECT 99 45 CONECT 100 45 CONECT 101 45 CONECT 102 46 CONECT 103 46 CONECT 104 47 CONECT 105 47 MASTER 0 0 0 0 0 0 0 0 105 0 216 0 END SMILES for NP0009412 (7-O-ethyl ganoderic acid O)[H]OC(=O)C(=C(/[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]2(C3=C(C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])[C@@]3([H])OC([H])([H])C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H] INCHI for NP0009412 (7-O-ethyl ganoderic acid O)InChI=1S/C38H58O9/c1-12-44-29-20-30-35(7,8)31(46-24(5)40)16-17-36(30,9)26-15-18-37(10)27(19-32(47-25(6)41)38(37,11)33(26)29)22(3)28(45-23(4)39)14-13-21(2)34(42)43/h13,22,27-32H,12,14-20H2,1-11H3,(H,42,43)/b21-13+/t22-,27+,28-,29+,30-,31+,32-,36+,37+,38-/m0/s1 3D Structure for NP0009412 (7-O-ethyl ganoderic acid O) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C38H58O9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 658.8730 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 658.40808 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2E,5S,6S)-5-(acetyloxy)-6-[(2S,5R,7R,9R,11R,12S,14R,15R)-5,12-bis(acetyloxy)-9-ethoxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2E,5S,6S)-5-(acetyloxy)-6-[(2S,5R,7R,9R,11R,12S,14R,15R)-5,12-bis(acetyloxy)-9-ethoxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCO[C@@H]1C[C@H]2C(C)(C)[C@@H](CC[C@]2(C)C2=C1[C@]1(C)[C@H](C[C@H]([C@H](C)C(C\C=C(/C)C(O)=O)OC(C)=O)[C@@]1(C)CC2)OC(C)=O)OC(C)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C38H58O9/c1-12-44-29-20-30-35(7,8)31(46-24(5)40)16-17-36(30,9)26-15-18-37(10)27(19-32(47-25(6)41)38(37,11)33(26)29)22(3)28(45-23(4)39)14-13-21(2)34(42)43/h13,22,27-32H,12,14-20H2,1-11H3,(H,42,43)/b21-13+/t22-,27+,28?,29+,30-,31+,32-,36+,37+,38-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | AECSEKNULZXYNZ-AHVORFFJSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 |
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Molecular Framework | Aliphatic homopolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA010643 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 28647423 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 46894364 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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