Showing NP-Card for Ganoderic acid GS-2 (NP0008789)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 06:17:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:01:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0008789 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Ganoderic acid GS-2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Ganoderic acid GS-2 is also known as ganoderate GS-2. Ganoderic acid GS-2 is found in Ganoderma sinense. It was first documented in 2009 (PMID: 19801861). Based on a literature review very few articles have been published on Ganoderic acid GS-2. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0008789 (Ganoderic acid GS-2)Mrv1652307012120283D 80 83 0 0 0 0 999 V2000 6.9476 -0.5466 1.7028 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4320 -1.7201 0.9446 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2355 -1.6080 0.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4675 -0.3476 0.5608 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1843 0.2446 -0.7866 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3968 1.5196 -0.7318 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1942 2.0824 -2.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1180 1.4589 0.0414 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5307 2.8737 -0.0205 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0680 2.7179 -0.3749 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6419 3.6679 0.3965 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1998 1.3289 0.1119 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2650 1.3794 1.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4459 0.7281 -0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5795 -0.5864 -0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3591 -1.3723 -0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4122 -2.6221 -0.3099 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9404 -0.7635 0.3675 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0384 0.5671 -0.3839 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8271 0.3260 -1.8347 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9383 -1.2102 -0.0522 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2475 -1.7615 -1.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8819 -2.3132 0.9417 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0815 -2.5785 1.7415 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0318 -1.4612 1.8956 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6746 -1.2654 2.9134 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2255 -0.5117 0.7500 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0527 -1.1090 -0.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9546 0.7481 1.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8552 -0.0821 0.3558 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8952 1.0225 -0.6372 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5195 1.5156 -1.0303 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4709 1.4602 -2.4195 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2313 -2.9451 0.8153 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3542 -2.9628 1.3633 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7912 -4.0421 0.1274 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3069 -0.2974 2.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1222 0.3019 1.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9516 -0.8221 2.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8502 -2.4491 -0.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0860 0.4242 1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6184 -0.5413 1.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1975 0.5451 -1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8194 -0.4957 -1.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0374 2.2485 -0.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8301 3.0099 -2.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1873 2.4016 -2.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6390 1.3614 -2.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3762 1.2716 1.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6237 3.3774 0.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0640 3.5362 -0.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1654 2.9132 -1.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4784 4.5590 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7286 0.4486 2.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6644 1.6351 2.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9936 2.1895 1.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7492 -1.4543 0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9116 -0.6165 1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1591 -0.5926 -1.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6908 0.0632 -2.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2230 1.1179 -2.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8633 -2.6851 -1.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2791 -2.0999 -1.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6693 -1.0190 -2.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0100 -2.1391 1.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6059 -3.2595 0.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6783 -3.4450 1.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7999 -2.9034 2.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9100 -0.7028 -1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9468 -2.2295 -0.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1409 -0.9379 -0.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8153 0.4640 1.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2808 1.4206 1.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3591 1.2435 0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3837 0.3469 1.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4066 1.8964 -0.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5441 0.7984 -1.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3554 2.5825 -0.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0696 0.6343 -2.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3513 -3.9320 -0.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 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 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 1 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 6 0 0 0 15 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 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 6 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 2 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 19 8 1 0 0 0 0 30 21 1 0 0 0 0 19 12 1 0 0 0 0 32 14 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 3 40 1 0 0 0 0 4 41 1 0 0 0 0 4 42 1 0 0 0 0 5 43 1 0 0 0 0 5 44 1 0 0 0 0 6 45 1 1 0 0 0 7 46 1 0 0 0 0 7 47 1 0 0 0 0 7 48 1 0 0 0 0 8 49 1 1 0 0 0 9 50 1 0 0 0 0 9 51 1 0 0 0 0 10 52 1 6 0 0 0 11 53 1 0 0 0 0 13 54 1 0 0 0 0 13 55 1 0 0 0 0 13 56 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 24 67 1 0 0 0 0 24 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 30 75 1 1 0 0 0 31 76 1 0 0 0 0 31 77 1 0 0 0 0 32 78 1 6 0 0 0 33 79 1 0 0 0 0 36 80 1 0 0 0 0 M END 3D MOL for NP0008789 (Ganoderic acid GS-2)RDKit 3D 80 83 0 0 0 0 0 0 0 0999 V2000 6.9476 -0.5466 1.7028 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4320 -1.7201 0.9446 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2355 -1.6080 0.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4675 -0.3476 0.5608 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1843 0.2446 -0.7866 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3968 1.5196 -0.7318 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1942 2.0824 -2.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1180 1.4589 0.0414 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5307 2.8737 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0680 2.7179 -0.3749 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6419 3.6679 0.3965 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1998 1.3289 0.1119 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2650 1.3794 1.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4459 0.7281 -0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5795 -0.5864 -0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3591 -1.3723 -0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4122 -2.6221 -0.3099 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9404 -0.7635 0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0384 0.5671 -0.3839 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8271 0.3260 -1.8347 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9383 -1.2102 -0.0522 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2475 -1.7615 -1.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8819 -2.3132 0.9417 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0815 -2.5785 1.7415 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0318 -1.4612 1.8956 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6746 -1.2654 2.9134 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2255 -0.5117 0.7500 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0527 -1.1090 -0.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9546 0.7481 1.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8552 -0.0821 0.3558 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8952 1.0225 -0.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5195 1.5156 -1.0303 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4709 1.4602 -2.4195 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2313 -2.9451 0.8153 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3542 -2.9628 1.3633 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7912 -4.0421 0.1274 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3069 -0.2974 2.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1222 0.3019 1.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9516 -0.8221 2.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8502 -2.4491 -0.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0860 0.4242 1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6184 -0.5413 1.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1975 0.5451 -1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8194 -0.4957 -1.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0374 2.2485 -0.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8301 3.0099 -2.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1873 2.4016 -2.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6390 1.3614 -2.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3762 1.2716 1.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6237 3.3774 0.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0640 3.5362 -0.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1654 2.9132 -1.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4784 4.5590 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7286 0.4486 2.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6644 1.6351 2.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9936 2.1895 1.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7492 -1.4543 0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9116 -0.6165 1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1591 -0.5926 -1.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6908 0.0632 -2.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2230 1.1179 -2.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8633 -2.6851 -1.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2791 -2.0999 -1.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6693 -1.0190 -2.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0100 -2.1391 1.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6059 -3.2595 0.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6783 -3.4450 1.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7999 -2.9034 2.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9100 -0.7028 -1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9468 -2.2295 -0.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1409 -0.9379 -0.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8153 0.4640 1.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2808 1.4206 1.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3591 1.2435 0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3837 0.3469 1.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4066 1.8964 -0.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5441 0.7984 -1.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3554 2.5825 -0.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0696 0.6343 -2.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3513 -3.9320 -0.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 12 13 1 1 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 6 15 21 1 0 21 22 1 6 21 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 1 6 27 29 1 0 27 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 2 34 1 0 34 35 2 0 34 36 1 0 19 8 1 0 30 21 1 0 19 12 1 0 32 14 1 0 1 37 1 0 1 38 1 0 1 39 1 0 3 40 1 0 4 41 1 0 4 42 1 0 5 43 1 0 5 44 1 0 6 45 1 1 7 46 1 0 7 47 1 0 7 48 1 0 8 49 1 1 9 50 1 0 9 51 1 0 10 52 1 6 11 53 1 0 13 54 1 0 13 55 1 0 13 56 1 0 18 57 1 0 18 58 1 0 20 59 1 0 20 60 1 0 20 61 1 0 22 62 1 0 22 63 1 0 22 64 1 0 23 65 1 0 23 66 1 0 24 67 1 0 24 68 1 0 28 69 1 0 28 70 1 0 28 71 1 0 29 72 1 0 29 73 1 0 29 74 1 0 30 75 1 1 31 76 1 0 31 77 1 0 32 78 1 6 33 79 1 0 36 80 1 0 M END 3D SDF for NP0008789 (Ganoderic acid GS-2)Mrv1652307012120283D 80 83 0 0 0 0 999 V2000 6.9476 -0.5466 1.7028 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4320 -1.7201 0.9446 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2355 -1.6080 0.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4675 -0.3476 0.5608 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1843 0.2446 -0.7866 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3968 1.5196 -0.7318 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1942 2.0824 -2.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1180 1.4589 0.0414 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5307 2.8737 -0.0205 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0680 2.7179 -0.3749 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6419 3.6679 0.3965 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1998 1.3289 0.1119 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2650 1.3794 1.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4459 0.7281 -0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5795 -0.5864 -0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3591 -1.3723 -0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4122 -2.6221 -0.3099 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9404 -0.7635 0.3675 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0384 0.5671 -0.3839 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8271 0.3260 -1.8347 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9383 -1.2102 -0.0522 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2475 -1.7615 -1.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8819 -2.3132 0.9417 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0815 -2.5785 1.7415 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0318 -1.4612 1.8956 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6746 -1.2654 2.9134 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2255 -0.5117 0.7500 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0527 -1.1090 -0.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9546 0.7481 1.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8552 -0.0821 0.3558 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8952 1.0225 -0.6372 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5195 1.5156 -1.0303 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4709 1.4602 -2.4195 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2313 -2.9451 0.8153 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3542 -2.9628 1.3633 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7912 -4.0421 0.1274 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3069 -0.2974 2.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1222 0.3019 1.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9516 -0.8221 2.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8502 -2.4491 -0.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0860 0.4242 1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6184 -0.5413 1.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1975 0.5451 -1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8194 -0.4957 -1.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0374 2.2485 -0.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8301 3.0099 -2.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1873 2.4016 -2.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6390 1.3614 -2.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3762 1.2716 1.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6237 3.3774 0.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0640 3.5362 -0.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1654 2.9132 -1.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4784 4.5590 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7286 0.4486 2.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6644 1.6351 2.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9936 2.1895 1.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7492 -1.4543 0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9116 -0.6165 1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1591 -0.5926 -1.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6908 0.0632 -2.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2230 1.1179 -2.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8633 -2.6851 -1.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2791 -2.0999 -1.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6693 -1.0190 -2.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0100 -2.1391 1.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6059 -3.2595 0.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6783 -3.4450 1.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7999 -2.9034 2.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9100 -0.7028 -1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9468 -2.2295 -0.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1409 -0.9379 -0.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8153 0.4640 1.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2808 1.4206 1.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3591 1.2435 0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3837 0.3469 1.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4066 1.8964 -0.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5441 0.7984 -1.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3554 2.5825 -0.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0696 0.6343 -2.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3513 -3.9320 -0.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 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 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 1 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 6 0 0 0 15 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 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 6 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 2 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 19 8 1 0 0 0 0 30 21 1 0 0 0 0 19 12 1 0 0 0 0 32 14 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 3 40 1 0 0 0 0 4 41 1 0 0 0 0 4 42 1 0 0 0 0 5 43 1 0 0 0 0 5 44 1 0 0 0 0 6 45 1 1 0 0 0 7 46 1 0 0 0 0 7 47 1 0 0 0 0 7 48 1 0 0 0 0 8 49 1 1 0 0 0 9 50 1 0 0 0 0 9 51 1 0 0 0 0 10 52 1 6 0 0 0 11 53 1 0 0 0 0 13 54 1 0 0 0 0 13 55 1 0 0 0 0 13 56 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 24 67 1 0 0 0 0 24 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 30 75 1 1 0 0 0 31 76 1 0 0 0 0 31 77 1 0 0 0 0 32 78 1 6 0 0 0 33 79 1 0 0 0 0 36 80 1 0 0 0 0 M END > <DATABASE_ID> NP0008789 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)C(=C(/[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@]([H])(O[H])[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])[C@]3([H])O[H])C([H])([H])[H])\C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C30H44O6/c1-16(9-8-10-17(2)26(35)36)18-13-23(34)30(7)25-19(31)14-21-27(3,4)22(33)11-12-28(21,5)24(25)20(32)15-29(18,30)6/h10,16,18-19,21,23,31,34H,8-9,11-15H2,1-7H3,(H,35,36)/b17-10+/t16-,18-,19+,21+,23+,28+,29-,30+/m1/s1 > <INCHI_KEY> WTCJIOHXEZDUFF-GGUURCNLSA-N > <FORMULA> C30H44O6 > <MOLECULAR_WEIGHT> 500.676 > <EXACT_MASS> 500.313789137 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 80 > <JCHEM_AVERAGE_POLARIZABILITY> 57.180013577615775 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2E,6R)-6-[(2S,7R,9S,11R,12S,14R,15R)-9,12-dihydroxy-2,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid > <ALOGPS_LOGP> 4.44 > <JCHEM_LOGP> 4.332987330333335 > <ALOGPS_LOGS> -5.00 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 14.266615359121815 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.6566913639876955 > <JCHEM_PKA_STRONGEST_BASIC> -2.966898894141039 > <JCHEM_POLAR_SURFACE_AREA> 111.9 > <JCHEM_REFRACTIVITY> 139.1638 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 4.97e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2E,6R)-6-[(2S,7R,9S,11R,12S,14R,15R)-9,12-dihydroxy-2,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[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 NP0008789 (Ganoderic acid GS-2)RDKit 3D 80 83 0 0 0 0 0 0 0 0999 V2000 6.9476 -0.5466 1.7028 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4320 -1.7201 0.9446 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2355 -1.6080 0.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4675 -0.3476 0.5608 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1843 0.2446 -0.7866 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3968 1.5196 -0.7318 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1942 2.0824 -2.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1180 1.4589 0.0414 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5307 2.8737 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0680 2.7179 -0.3749 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6419 3.6679 0.3965 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1998 1.3289 0.1119 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2650 1.3794 1.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4459 0.7281 -0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5795 -0.5864 -0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3591 -1.3723 -0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4122 -2.6221 -0.3099 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9404 -0.7635 0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0384 0.5671 -0.3839 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8271 0.3260 -1.8347 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9383 -1.2102 -0.0522 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2475 -1.7615 -1.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8819 -2.3132 0.9417 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0815 -2.5785 1.7415 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0318 -1.4612 1.8956 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6746 -1.2654 2.9134 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2255 -0.5117 0.7500 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0527 -1.1090 -0.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9546 0.7481 1.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8552 -0.0821 0.3558 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8952 1.0225 -0.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5195 1.5156 -1.0303 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4709 1.4602 -2.4195 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2313 -2.9451 0.8153 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3542 -2.9628 1.3633 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7912 -4.0421 0.1274 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3069 -0.2974 2.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1222 0.3019 1.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9516 -0.8221 2.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8502 -2.4491 -0.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0860 0.4242 1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6184 -0.5413 1.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1975 0.5451 -1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8194 -0.4957 -1.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0374 2.2485 -0.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8301 3.0099 -2.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1873 2.4016 -2.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6390 1.3614 -2.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3762 1.2716 1.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6237 3.3774 0.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0640 3.5362 -0.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1654 2.9132 -1.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4784 4.5590 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7286 0.4486 2.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6644 1.6351 2.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9936 2.1895 1.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7492 -1.4543 0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9116 -0.6165 1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1591 -0.5926 -1.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6908 0.0632 -2.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2230 1.1179 -2.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8633 -2.6851 -1.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2791 -2.0999 -1.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6693 -1.0190 -2.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0100 -2.1391 1.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6059 -3.2595 0.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6783 -3.4450 1.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7999 -2.9034 2.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9100 -0.7028 -1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9468 -2.2295 -0.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1409 -0.9379 -0.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8153 0.4640 1.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2808 1.4206 1.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3591 1.2435 0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3837 0.3469 1.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4066 1.8964 -0.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5441 0.7984 -1.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3554 2.5825 -0.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0696 0.6343 -2.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3513 -3.9320 -0.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 12 13 1 1 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 6 15 21 1 0 21 22 1 6 21 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 1 6 27 29 1 0 27 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 2 34 1 0 34 35 2 0 34 36 1 0 19 8 1 0 30 21 1 0 19 12 1 0 32 14 1 0 1 37 1 0 1 38 1 0 1 39 1 0 3 40 1 0 4 41 1 0 4 42 1 0 5 43 1 0 5 44 1 0 6 45 1 1 7 46 1 0 7 47 1 0 7 48 1 0 8 49 1 1 9 50 1 0 9 51 1 0 10 52 1 6 11 53 1 0 13 54 1 0 13 55 1 0 13 56 1 0 18 57 1 0 18 58 1 0 20 59 1 0 20 60 1 0 20 61 1 0 22 62 1 0 22 63 1 0 22 64 1 0 23 65 1 0 23 66 1 0 24 67 1 0 24 68 1 0 28 69 1 0 28 70 1 0 28 71 1 0 29 72 1 0 29 73 1 0 29 74 1 0 30 75 1 1 31 76 1 0 31 77 1 0 32 78 1 6 33 79 1 0 36 80 1 0 M END PDB for NP0008789 (Ganoderic acid GS-2)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 6.948 -0.547 1.703 0.00 0.00 C+0 HETATM 2 C UNK 0 6.432 -1.720 0.945 0.00 0.00 C+0 HETATM 3 C UNK 0 5.236 -1.608 0.401 0.00 0.00 C+0 HETATM 4 C UNK 0 4.468 -0.348 0.561 0.00 0.00 C+0 HETATM 5 C UNK 0 4.184 0.245 -0.787 0.00 0.00 C+0 HETATM 6 C UNK 0 3.397 1.520 -0.732 0.00 0.00 C+0 HETATM 7 C UNK 0 3.194 2.082 -2.131 0.00 0.00 C+0 HETATM 8 C UNK 0 2.118 1.459 0.041 0.00 0.00 C+0 HETATM 9 C UNK 0 1.531 2.874 -0.021 0.00 0.00 C+0 HETATM 10 C UNK 0 0.068 2.718 -0.375 0.00 0.00 C+0 HETATM 11 O UNK 0 -0.642 3.668 0.397 0.00 0.00 O+0 HETATM 12 C UNK 0 -0.200 1.329 0.112 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.265 1.379 1.621 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.446 0.728 -0.367 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.579 -0.586 -0.162 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.359 -1.372 -0.046 0.00 0.00 C+0 HETATM 17 O UNK 0 -0.412 -2.622 -0.310 0.00 0.00 O+0 HETATM 18 C UNK 0 0.940 -0.764 0.368 0.00 0.00 C+0 HETATM 19 C UNK 0 1.038 0.567 -0.384 0.00 0.00 C+0 HETATM 20 C UNK 0 0.827 0.326 -1.835 0.00 0.00 C+0 HETATM 21 C UNK 0 -2.938 -1.210 -0.052 0.00 0.00 C+0 HETATM 22 C UNK 0 -3.248 -1.762 -1.426 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.882 -2.313 0.942 0.00 0.00 C+0 HETATM 24 C UNK 0 -4.082 -2.579 1.742 0.00 0.00 C+0 HETATM 25 C UNK 0 -5.032 -1.461 1.896 0.00 0.00 C+0 HETATM 26 O UNK 0 -5.675 -1.265 2.913 0.00 0.00 O+0 HETATM 27 C UNK 0 -5.226 -0.512 0.750 0.00 0.00 C+0 HETATM 28 C UNK 0 -6.053 -1.109 -0.329 0.00 0.00 C+0 HETATM 29 C UNK 0 -5.955 0.748 1.234 0.00 0.00 C+0 HETATM 30 C UNK 0 -3.855 -0.082 0.356 0.00 0.00 C+0 HETATM 31 C UNK 0 -3.895 1.022 -0.637 0.00 0.00 C+0 HETATM 32 C UNK 0 -2.519 1.516 -1.030 0.00 0.00 C+0 HETATM 33 O UNK 0 -2.471 1.460 -2.420 0.00 0.00 O+0 HETATM 34 C UNK 0 7.231 -2.945 0.815 0.00 0.00 C+0 HETATM 35 O UNK 0 8.354 -2.963 1.363 0.00 0.00 O+0 HETATM 36 O UNK 0 6.791 -4.042 0.127 0.00 0.00 O+0 HETATM 37 H UNK 0 6.307 -0.297 2.566 0.00 0.00 H+0 HETATM 38 H UNK 0 7.122 0.302 1.018 0.00 0.00 H+0 HETATM 39 H UNK 0 7.952 -0.822 2.127 0.00 0.00 H+0 HETATM 40 H UNK 0 4.850 -2.449 -0.151 0.00 0.00 H+0 HETATM 41 H UNK 0 5.086 0.424 1.100 0.00 0.00 H+0 HETATM 42 H UNK 0 3.618 -0.541 1.206 0.00 0.00 H+0 HETATM 43 H UNK 0 5.197 0.545 -1.196 0.00 0.00 H+0 HETATM 44 H UNK 0 3.819 -0.496 -1.520 0.00 0.00 H+0 HETATM 45 H UNK 0 4.037 2.248 -0.200 0.00 0.00 H+0 HETATM 46 H UNK 0 3.830 3.010 -2.289 0.00 0.00 H+0 HETATM 47 H UNK 0 2.187 2.402 -2.361 0.00 0.00 H+0 HETATM 48 H UNK 0 3.639 1.361 -2.851 0.00 0.00 H+0 HETATM 49 H UNK 0 2.376 1.272 1.100 0.00 0.00 H+0 HETATM 50 H UNK 0 1.624 3.377 0.990 0.00 0.00 H+0 HETATM 51 H UNK 0 2.064 3.536 -0.703 0.00 0.00 H+0 HETATM 52 H UNK 0 -0.165 2.913 -1.419 0.00 0.00 H+0 HETATM 53 H UNK 0 -0.478 4.559 -0.000 0.00 0.00 H+0 HETATM 54 H UNK 0 -0.729 0.449 2.015 0.00 0.00 H+0 HETATM 55 H UNK 0 0.664 1.635 2.120 0.00 0.00 H+0 HETATM 56 H UNK 0 -0.994 2.189 1.879 0.00 0.00 H+0 HETATM 57 H UNK 0 1.749 -1.454 0.063 0.00 0.00 H+0 HETATM 58 H UNK 0 0.912 -0.617 1.451 0.00 0.00 H+0 HETATM 59 H UNK 0 0.159 -0.593 -1.902 0.00 0.00 H+0 HETATM 60 H UNK 0 1.691 0.063 -2.435 0.00 0.00 H+0 HETATM 61 H UNK 0 0.223 1.118 -2.290 0.00 0.00 H+0 HETATM 62 H UNK 0 -3.863 -2.685 -1.373 0.00 0.00 H+0 HETATM 63 H UNK 0 -2.279 -2.100 -1.871 0.00 0.00 H+0 HETATM 64 H UNK 0 -3.669 -1.019 -2.115 0.00 0.00 H+0 HETATM 65 H UNK 0 -2.010 -2.139 1.625 0.00 0.00 H+0 HETATM 66 H UNK 0 -2.606 -3.260 0.388 0.00 0.00 H+0 HETATM 67 H UNK 0 -4.678 -3.445 1.337 0.00 0.00 H+0 HETATM 68 H UNK 0 -3.800 -2.903 2.778 0.00 0.00 H+0 HETATM 69 H UNK 0 -5.910 -0.703 -1.326 0.00 0.00 H+0 HETATM 70 H UNK 0 -5.947 -2.229 -0.277 0.00 0.00 H+0 HETATM 71 H UNK 0 -7.141 -0.938 -0.077 0.00 0.00 H+0 HETATM 72 H UNK 0 -6.815 0.464 1.865 0.00 0.00 H+0 HETATM 73 H UNK 0 -5.281 1.421 1.768 0.00 0.00 H+0 HETATM 74 H UNK 0 -6.359 1.244 0.318 0.00 0.00 H+0 HETATM 75 H UNK 0 -3.384 0.347 1.292 0.00 0.00 H+0 HETATM 76 H UNK 0 -4.407 1.896 -0.134 0.00 0.00 H+0 HETATM 77 H UNK 0 -4.544 0.798 -1.514 0.00 0.00 H+0 HETATM 78 H UNK 0 -2.355 2.583 -0.759 0.00 0.00 H+0 HETATM 79 H UNK 0 -2.070 0.634 -2.762 0.00 0.00 H+0 HETATM 80 H UNK 0 6.351 -3.932 -0.771 0.00 0.00 H+0 CONECT 1 2 37 38 39 CONECT 2 1 3 34 CONECT 3 2 4 40 CONECT 4 3 5 41 42 CONECT 5 4 6 43 44 CONECT 6 5 7 8 45 CONECT 7 6 46 47 48 CONECT 8 6 9 19 49 CONECT 9 8 10 50 51 CONECT 10 9 11 12 52 CONECT 11 10 53 CONECT 12 10 13 14 19 CONECT 13 12 54 55 56 CONECT 14 12 15 32 CONECT 15 14 16 21 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 57 58 CONECT 19 18 20 8 12 CONECT 20 19 59 60 61 CONECT 21 15 22 23 30 CONECT 22 21 62 63 64 CONECT 23 21 24 65 66 CONECT 24 23 25 67 68 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 29 30 CONECT 28 27 69 70 71 CONECT 29 27 72 73 74 CONECT 30 27 31 21 75 CONECT 31 30 32 76 77 CONECT 32 31 33 14 78 CONECT 33 32 79 CONECT 34 2 35 36 CONECT 35 34 CONECT 36 34 80 CONECT 37 1 CONECT 38 1 CONECT 39 1 CONECT 40 3 CONECT 41 4 CONECT 42 4 CONECT 43 5 CONECT 44 5 CONECT 45 6 CONECT 46 7 CONECT 47 7 CONECT 48 7 CONECT 49 8 CONECT 50 9 CONECT 51 9 CONECT 52 10 CONECT 53 11 CONECT 54 13 CONECT 55 13 CONECT 56 13 CONECT 57 18 CONECT 58 18 CONECT 59 20 CONECT 60 20 CONECT 61 20 CONECT 62 22 CONECT 63 22 CONECT 64 22 CONECT 65 23 CONECT 66 23 CONECT 67 24 CONECT 68 24 CONECT 69 28 CONECT 70 28 CONECT 71 28 CONECT 72 29 CONECT 73 29 CONECT 74 29 CONECT 75 30 CONECT 76 31 CONECT 77 31 CONECT 78 32 CONECT 79 33 CONECT 80 36 MASTER 0 0 0 0 0 0 0 0 80 0 166 0 END SMILES for NP0008789 (Ganoderic acid GS-2)[H]OC(=O)C(=C(/[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@]([H])(O[H])[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])[C@]3([H])O[H])C([H])([H])[H])\C([H])([H])[H] INCHI for NP0008789 (Ganoderic acid GS-2)InChI=1S/C30H44O6/c1-16(9-8-10-17(2)26(35)36)18-13-23(34)30(7)25-19(31)14-21-27(3,4)22(33)11-12-28(21,5)24(25)20(32)15-29(18,30)6/h10,16,18-19,21,23,31,34H,8-9,11-15H2,1-7H3,(H,35,36)/b17-10+/t16-,18-,19+,21+,23+,28+,29-,30+/m1/s1 3D Structure for NP0008789 (Ganoderic acid GS-2) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C30H44O6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 500.6760 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 500.31379 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2E,6R)-6-[(2S,7R,9S,11R,12S,14R,15R)-9,12-dihydroxy-2,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2E,6R)-6-[(2S,7R,9S,11R,12S,14R,15R)-9,12-dihydroxy-2,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[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 | C[C@H](CC\C=C(/C)C(O)=O)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C30H44O6/c1-16(9-8-10-17(2)26(35)36)18-13-23(34)30(7)25-19(31)14-21-27(3,4)22(33)11-12-28(21,5)24(25)20(32)15-29(18,30)6/h10,16,18-19,21,23,31,34H,8-9,11-15H2,1-7H3,(H,35,36)/b17-10+/t16-,18-,19+,21+,23+,28+,29-,30+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | WTCJIOHXEZDUFF-GGUURCNLSA-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 | NPA003928 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78436694 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 44473463 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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