Showing NP-Card for 20-hydroxylganoderic acid G (NP0003979)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 01:30:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:47:54 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0003979 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 20-hydroxylganoderic acid G | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 20-hydroxylganoderic acid G is found in Ganoderma lucidum. It was first documented in 2002 (PMID: 11809071). Based on a literature review very few articles have been published on (2R,6S)-6-hydroxy-2-methyl-4-oxo-6-[(2S,5S,7R,9S,11R,14S,15R,16S)-5,9,16-trihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl]heptanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0003979 (20-hydroxylganoderic acid G)Mrv1652307012117493D 83 86 0 0 0 0 999 V2000 8.3333 -0.6047 -2.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3132 -0.3601 -1.1626 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9921 -0.0671 -1.8347 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9100 0.1995 -0.8603 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4319 1.3108 -0.8118 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4167 -0.8475 0.0352 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2317 -0.4352 0.9120 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6367 0.7209 1.7411 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1373 -1.5260 1.8232 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0539 -0.3254 0.0422 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8504 -1.7260 -0.5839 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3507 -1.8504 -0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1963 -2.9130 -0.8228 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0896 -0.4348 -0.7410 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4661 0.2132 -1.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5271 -0.2188 -0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9685 0.4668 0.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1387 1.4936 1.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6435 2.3707 1.8057 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3427 1.4106 0.7806 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9060 1.9513 1.9358 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7182 -0.0008 0.5104 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1709 -0.8420 1.6264 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3622 0.1538 0.9009 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3002 -1.1791 1.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8711 1.1484 1.8915 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2407 0.6752 2.3231 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2132 0.4599 1.2208 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.0515 -0.6580 1.4718 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6661 0.3960 -0.1483 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1446 1.6455 -0.9105 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3598 -0.7625 -0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2214 0.2009 -0.3200 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8398 -1.0166 -1.1452 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4287 -0.7434 -1.6468 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0065 -1.8569 -2.3059 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7609 0.7422 -0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9156 0.5308 0.9299 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0346 2.0248 -0.7670 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2110 -1.1528 -1.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5873 0.3416 -2.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8452 -1.2931 -2.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2777 -1.3146 -0.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7467 -0.8409 -2.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1629 0.8654 -2.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2652 -1.2065 0.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1387 -1.7178 -0.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1658 0.6669 2.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7397 0.6839 2.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5247 1.7078 1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7329 -1.3878 2.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3235 0.3145 -0.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2326 -2.4693 0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2522 -1.8139 -1.5855 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3909 0.3301 -2.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1828 -0.4336 -2.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8476 1.2267 -1.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5229 2.1079 -0.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5053 1.6276 2.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3728 -1.7390 1.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9175 -1.2367 2.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5394 -0.2788 2.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2891 -1.6493 1.7321 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7088 -1.9361 1.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7819 -1.0458 2.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9520 2.1740 1.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2425 1.0683 2.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1762 -0.2784 2.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6023 1.4203 3.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9575 1.3127 1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6177 -1.5027 1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0340 1.4628 -1.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3439 2.4756 -0.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2949 1.9848 -1.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4118 -0.5045 -1.9758 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4355 -0.7340 -0.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8981 -1.7272 -0.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8304 1.0728 -0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8856 -1.9626 -0.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4768 -1.1190 -2.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6018 0.0422 -2.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6254 -2.6230 -2.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5839 2.6743 -0.2218 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 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 1 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 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 6 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 1 0 0 0 17 24 1 0 0 0 0 24 25 1 1 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 6 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 2 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 22 10 1 0 0 0 0 33 24 1 0 0 0 0 22 14 1 0 0 0 0 35 16 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 43 1 1 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 6 46 1 0 0 0 0 6 47 1 0 0 0 0 8 48 1 0 0 0 0 8 49 1 0 0 0 0 8 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 11 54 1 0 0 0 0 15 55 1 0 0 0 0 15 56 1 0 0 0 0 15 57 1 0 0 0 0 20 58 1 6 0 0 0 21 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 28 70 1 6 0 0 0 29 71 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 32 75 1 0 0 0 0 32 76 1 0 0 0 0 32 77 1 0 0 0 0 33 78 1 6 0 0 0 34 79 1 0 0 0 0 34 80 1 0 0 0 0 35 81 1 6 0 0 0 36 82 1 0 0 0 0 39 83 1 0 0 0 0 M END 3D MOL for NP0003979 (20-hydroxylganoderic acid G)RDKit 3D 83 86 0 0 0 0 0 0 0 0999 V2000 8.3333 -0.6047 -2.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3132 -0.3601 -1.1626 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9921 -0.0671 -1.8347 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9100 0.1995 -0.8603 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4319 1.3108 -0.8118 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4167 -0.8475 0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2317 -0.4352 0.9120 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6367 0.7209 1.7411 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1373 -1.5260 1.8232 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0539 -0.3254 0.0422 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8504 -1.7260 -0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3507 -1.8504 -0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1963 -2.9130 -0.8228 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0896 -0.4348 -0.7410 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4661 0.2132 -1.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5271 -0.2188 -0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9685 0.4668 0.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1387 1.4936 1.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6435 2.3707 1.8057 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3427 1.4106 0.7806 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9060 1.9513 1.9358 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7182 -0.0008 0.5104 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1709 -0.8420 1.6264 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3622 0.1538 0.9009 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3002 -1.1791 1.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8711 1.1484 1.8915 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2407 0.6752 2.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2132 0.4599 1.2208 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.0515 -0.6580 1.4718 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6661 0.3960 -0.1483 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1446 1.6455 -0.9105 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3598 -0.7625 -0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2214 0.2009 -0.3200 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8398 -1.0166 -1.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4287 -0.7434 -1.6468 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0065 -1.8569 -2.3059 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7609 0.7422 -0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9156 0.5308 0.9299 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0346 2.0248 -0.7670 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2110 -1.1528 -1.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5873 0.3416 -2.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8452 -1.2931 -2.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2777 -1.3146 -0.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7467 -0.8409 -2.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1629 0.8654 -2.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2652 -1.2065 0.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1387 -1.7178 -0.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1658 0.6669 2.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7397 0.6839 2.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5247 1.7078 1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7329 -1.3878 2.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3235 0.3145 -0.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2326 -2.4693 0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2522 -1.8139 -1.5855 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3909 0.3301 -2.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1828 -0.4336 -2.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8476 1.2267 -1.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5229 2.1079 -0.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5053 1.6276 2.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3728 -1.7390 1.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9175 -1.2367 2.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5394 -0.2788 2.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2891 -1.6493 1.7321 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7088 -1.9361 1.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7819 -1.0458 2.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9520 2.1740 1.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2425 1.0683 2.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1762 -0.2784 2.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6023 1.4203 3.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9575 1.3127 1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6177 -1.5027 1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0340 1.4628 -1.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3439 2.4756 -0.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2949 1.9848 -1.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4118 -0.5045 -1.9758 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4355 -0.7340 -0.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8981 -1.7272 -0.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8304 1.0728 -0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8856 -1.9626 -0.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4768 -1.1190 -2.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6018 0.0422 -2.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6254 -2.6230 -2.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5839 2.6743 -0.2218 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 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 9 1 1 7 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 6 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 20 22 1 0 22 23 1 1 17 24 1 0 24 25 1 1 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 30 31 1 6 30 32 1 0 30 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 2 37 1 0 37 38 2 0 37 39 1 0 22 10 1 0 33 24 1 0 22 14 1 0 35 16 1 0 1 40 1 0 1 41 1 0 1 42 1 0 2 43 1 1 3 44 1 0 3 45 1 0 6 46 1 0 6 47 1 0 8 48 1 0 8 49 1 0 8 50 1 0 9 51 1 0 10 52 1 6 11 53 1 0 11 54 1 0 15 55 1 0 15 56 1 0 15 57 1 0 20 58 1 6 21 59 1 0 23 60 1 0 23 61 1 0 23 62 1 0 25 63 1 0 25 64 1 0 25 65 1 0 26 66 1 0 26 67 1 0 27 68 1 0 27 69 1 0 28 70 1 6 29 71 1 0 31 72 1 0 31 73 1 0 31 74 1 0 32 75 1 0 32 76 1 0 32 77 1 0 33 78 1 6 34 79 1 0 34 80 1 0 35 81 1 6 36 82 1 0 39 83 1 0 M END 3D SDF for NP0003979 (20-hydroxylganoderic acid G)Mrv1652307012117493D 83 86 0 0 0 0 999 V2000 8.3333 -0.6047 -2.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3132 -0.3601 -1.1626 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9921 -0.0671 -1.8347 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9100 0.1995 -0.8603 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4319 1.3108 -0.8118 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4167 -0.8475 0.0352 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2317 -0.4352 0.9120 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6367 0.7209 1.7411 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1373 -1.5260 1.8232 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0539 -0.3254 0.0422 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8504 -1.7260 -0.5839 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3507 -1.8504 -0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1963 -2.9130 -0.8228 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0896 -0.4348 -0.7410 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4661 0.2132 -1.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5271 -0.2188 -0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9685 0.4668 0.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1387 1.4936 1.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6435 2.3707 1.8057 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3427 1.4106 0.7806 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9060 1.9513 1.9358 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7182 -0.0008 0.5104 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1709 -0.8420 1.6264 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3622 0.1538 0.9009 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3002 -1.1791 1.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8711 1.1484 1.8915 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2407 0.6752 2.3231 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2132 0.4599 1.2208 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.0515 -0.6580 1.4718 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6661 0.3960 -0.1483 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1446 1.6455 -0.9105 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3598 -0.7625 -0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2214 0.2009 -0.3200 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8398 -1.0166 -1.1452 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4287 -0.7434 -1.6468 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0065 -1.8569 -2.3059 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7609 0.7422 -0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9156 0.5308 0.9299 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0346 2.0248 -0.7670 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2110 -1.1528 -1.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5873 0.3416 -2.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8452 -1.2931 -2.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2777 -1.3146 -0.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7467 -0.8409 -2.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1629 0.8654 -2.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2652 -1.2065 0.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1387 -1.7178 -0.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1658 0.6669 2.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7397 0.6839 2.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5247 1.7078 1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7329 -1.3878 2.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3235 0.3145 -0.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2326 -2.4693 0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2522 -1.8139 -1.5855 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3909 0.3301 -2.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1828 -0.4336 -2.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8476 1.2267 -1.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5229 2.1079 -0.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5053 1.6276 2.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3728 -1.7390 1.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9175 -1.2367 2.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5394 -0.2788 2.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2891 -1.6493 1.7321 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7088 -1.9361 1.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7819 -1.0458 2.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9520 2.1740 1.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2425 1.0683 2.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1762 -0.2784 2.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6023 1.4203 3.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9575 1.3127 1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6177 -1.5027 1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0340 1.4628 -1.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3439 2.4756 -0.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2949 1.9848 -1.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4118 -0.5045 -1.9758 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4355 -0.7340 -0.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8981 -1.7272 -0.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8304 1.0728 -0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8856 -1.9626 -0.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4768 -1.1190 -2.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6018 0.0422 -2.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6254 -2.6230 -2.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5839 2.6743 -0.2218 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 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 1 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 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 6 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 1 0 0 0 17 24 1 0 0 0 0 24 25 1 1 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 6 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 2 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 22 10 1 0 0 0 0 33 24 1 0 0 0 0 22 14 1 0 0 0 0 35 16 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 43 1 1 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 6 46 1 0 0 0 0 6 47 1 0 0 0 0 8 48 1 0 0 0 0 8 49 1 0 0 0 0 8 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 11 54 1 0 0 0 0 15 55 1 0 0 0 0 15 56 1 0 0 0 0 15 57 1 0 0 0 0 20 58 1 6 0 0 0 21 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 28 70 1 6 0 0 0 29 71 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 32 75 1 0 0 0 0 32 76 1 0 0 0 0 32 77 1 0 0 0 0 33 78 1 6 0 0 0 34 79 1 0 0 0 0 34 80 1 0 0 0 0 35 81 1 6 0 0 0 36 82 1 0 0 0 0 39 83 1 0 0 0 0 M END > <DATABASE_ID> NP0003979 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)C([H])([H])[C@@](O[H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C(=O)[C@]2(C3=C(C(=O)[C@@]([H])(O[H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])[C@]3([H])O[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C30H44O9/c1-14(25(37)38)10-15(31)13-28(5,39)18-12-20(34)30(7)21-16(32)11-17-26(2,3)19(33)8-9-27(17,4)22(21)23(35)24(36)29(18,30)6/h14,16-19,24,32-33,36,39H,8-13H2,1-7H3,(H,37,38)/t14-,16+,17+,18-,19+,24-,27+,28+,29+,30+/m1/s1 > <INCHI_KEY> HHCQRNABFNZPFW-KLMKBIGWSA-N > <FORMULA> C30H44O9 > <MOLECULAR_WEIGHT> 548.673 > <EXACT_MASS> 548.298532997 > <JCHEM_ACCEPTOR_COUNT> 9 > <JCHEM_ATOM_COUNT> 83 > <JCHEM_AVERAGE_POLARIZABILITY> 59.24954693330208 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 5 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R,6S)-6-hydroxy-2-methyl-4-oxo-6-[(2S,5S,7R,9S,11R,14S,15R,16S)-5,9,16-trihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]heptanoic acid > <ALOGPS_LOGP> 1.99 > <JCHEM_LOGP> 1.4289236786666675 > <ALOGPS_LOGS> -3.54 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 12.87955965496121 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.071119790057456 > <JCHEM_PKA_STRONGEST_BASIC> -0.8070109059876006 > <JCHEM_POLAR_SURFACE_AREA> 169.42999999999998 > <JCHEM_REFRACTIVITY> 141.7956 > <JCHEM_ROTATABLE_BOND_COUNT> 6 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.57e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R,6S)-6-hydroxy-2-methyl-4-oxo-6-[(2S,5S,7R,9S,11R,14S,15R,16S)-5,9,16-trihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]heptanoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0003979 (20-hydroxylganoderic acid G)RDKit 3D 83 86 0 0 0 0 0 0 0 0999 V2000 8.3333 -0.6047 -2.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3132 -0.3601 -1.1626 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9921 -0.0671 -1.8347 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9100 0.1995 -0.8603 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4319 1.3108 -0.8118 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4167 -0.8475 0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2317 -0.4352 0.9120 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6367 0.7209 1.7411 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1373 -1.5260 1.8232 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0539 -0.3254 0.0422 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8504 -1.7260 -0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3507 -1.8504 -0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1963 -2.9130 -0.8228 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0896 -0.4348 -0.7410 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4661 0.2132 -1.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5271 -0.2188 -0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9685 0.4668 0.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1387 1.4936 1.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6435 2.3707 1.8057 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3427 1.4106 0.7806 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9060 1.9513 1.9358 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7182 -0.0008 0.5104 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1709 -0.8420 1.6264 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3622 0.1538 0.9009 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3002 -1.1791 1.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8711 1.1484 1.8915 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2407 0.6752 2.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2132 0.4599 1.2208 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.0515 -0.6580 1.4718 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6661 0.3960 -0.1483 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1446 1.6455 -0.9105 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3598 -0.7625 -0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2214 0.2009 -0.3200 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8398 -1.0166 -1.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4287 -0.7434 -1.6468 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0065 -1.8569 -2.3059 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7609 0.7422 -0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9156 0.5308 0.9299 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0346 2.0248 -0.7670 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2110 -1.1528 -1.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5873 0.3416 -2.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8452 -1.2931 -2.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2777 -1.3146 -0.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7467 -0.8409 -2.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1629 0.8654 -2.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2652 -1.2065 0.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1387 -1.7178 -0.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1658 0.6669 2.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7397 0.6839 2.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5247 1.7078 1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7329 -1.3878 2.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3235 0.3145 -0.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2326 -2.4693 0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2522 -1.8139 -1.5855 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3909 0.3301 -2.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1828 -0.4336 -2.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8476 1.2267 -1.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5229 2.1079 -0.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5053 1.6276 2.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3728 -1.7390 1.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9175 -1.2367 2.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5394 -0.2788 2.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2891 -1.6493 1.7321 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7088 -1.9361 1.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7819 -1.0458 2.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9520 2.1740 1.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2425 1.0683 2.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1762 -0.2784 2.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6023 1.4203 3.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9575 1.3127 1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6177 -1.5027 1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0340 1.4628 -1.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3439 2.4756 -0.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2949 1.9848 -1.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4118 -0.5045 -1.9758 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4355 -0.7340 -0.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8981 -1.7272 -0.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8304 1.0728 -0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8856 -1.9626 -0.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4768 -1.1190 -2.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6018 0.0422 -2.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6254 -2.6230 -2.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5839 2.6743 -0.2218 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 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 9 1 1 7 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 6 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 20 22 1 0 22 23 1 1 17 24 1 0 24 25 1 1 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 30 31 1 6 30 32 1 0 30 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 2 37 1 0 37 38 2 0 37 39 1 0 22 10 1 0 33 24 1 0 22 14 1 0 35 16 1 0 1 40 1 0 1 41 1 0 1 42 1 0 2 43 1 1 3 44 1 0 3 45 1 0 6 46 1 0 6 47 1 0 8 48 1 0 8 49 1 0 8 50 1 0 9 51 1 0 10 52 1 6 11 53 1 0 11 54 1 0 15 55 1 0 15 56 1 0 15 57 1 0 20 58 1 6 21 59 1 0 23 60 1 0 23 61 1 0 23 62 1 0 25 63 1 0 25 64 1 0 25 65 1 0 26 66 1 0 26 67 1 0 27 68 1 0 27 69 1 0 28 70 1 6 29 71 1 0 31 72 1 0 31 73 1 0 31 74 1 0 32 75 1 0 32 76 1 0 32 77 1 0 33 78 1 6 34 79 1 0 34 80 1 0 35 81 1 6 36 82 1 0 39 83 1 0 M END PDB for NP0003979 (20-hydroxylganoderic acid G)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 8.333 -0.605 -2.255 0.00 0.00 C+0 HETATM 2 C UNK 0 7.313 -0.360 -1.163 0.00 0.00 C+0 HETATM 3 C UNK 0 5.992 -0.067 -1.835 0.00 0.00 C+0 HETATM 4 C UNK 0 4.910 0.200 -0.860 0.00 0.00 C+0 HETATM 5 O UNK 0 4.432 1.311 -0.812 0.00 0.00 O+0 HETATM 6 C UNK 0 4.417 -0.848 0.035 0.00 0.00 C+0 HETATM 7 C UNK 0 3.232 -0.435 0.912 0.00 0.00 C+0 HETATM 8 C UNK 0 3.637 0.721 1.741 0.00 0.00 C+0 HETATM 9 O UNK 0 3.137 -1.526 1.823 0.00 0.00 O+0 HETATM 10 C UNK 0 2.054 -0.325 0.042 0.00 0.00 C+0 HETATM 11 C UNK 0 1.850 -1.726 -0.584 0.00 0.00 C+0 HETATM 12 C UNK 0 0.351 -1.850 -0.738 0.00 0.00 C+0 HETATM 13 O UNK 0 -0.196 -2.913 -0.823 0.00 0.00 O+0 HETATM 14 C UNK 0 -0.090 -0.435 -0.741 0.00 0.00 C+0 HETATM 15 C UNK 0 0.466 0.213 -1.994 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.527 -0.219 -0.604 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.968 0.467 0.432 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.139 1.494 1.071 0.00 0.00 C+0 HETATM 19 O UNK 0 -1.644 2.371 1.806 0.00 0.00 O+0 HETATM 20 C UNK 0 0.343 1.411 0.781 0.00 0.00 C+0 HETATM 21 O UNK 0 0.906 1.951 1.936 0.00 0.00 O+0 HETATM 22 C UNK 0 0.718 -0.001 0.510 0.00 0.00 C+0 HETATM 23 C UNK 0 0.171 -0.842 1.626 0.00 0.00 C+0 HETATM 24 C UNK 0 -3.362 0.154 0.901 0.00 0.00 C+0 HETATM 25 C UNK 0 -3.300 -1.179 1.567 0.00 0.00 C+0 HETATM 26 C UNK 0 -3.871 1.148 1.892 0.00 0.00 C+0 HETATM 27 C UNK 0 -5.241 0.675 2.323 0.00 0.00 C+0 HETATM 28 C UNK 0 -6.213 0.460 1.221 0.00 0.00 C+0 HETATM 29 O UNK 0 -7.051 -0.658 1.472 0.00 0.00 O+0 HETATM 30 C UNK 0 -5.666 0.396 -0.148 0.00 0.00 C+0 HETATM 31 C UNK 0 -6.145 1.646 -0.911 0.00 0.00 C+0 HETATM 32 C UNK 0 -6.360 -0.763 -0.888 0.00 0.00 C+0 HETATM 33 C UNK 0 -4.221 0.201 -0.320 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.840 -1.017 -1.145 0.00 0.00 C+0 HETATM 35 C UNK 0 -2.429 -0.743 -1.647 0.00 0.00 C+0 HETATM 36 O UNK 0 -2.006 -1.857 -2.306 0.00 0.00 O+0 HETATM 37 C UNK 0 7.761 0.742 -0.313 0.00 0.00 C+0 HETATM 38 O UNK 0 7.916 0.531 0.930 0.00 0.00 O+0 HETATM 39 O UNK 0 8.035 2.025 -0.767 0.00 0.00 O+0 HETATM 40 H UNK 0 9.211 -1.153 -1.892 0.00 0.00 H+0 HETATM 41 H UNK 0 8.587 0.342 -2.774 0.00 0.00 H+0 HETATM 42 H UNK 0 7.845 -1.293 -2.999 0.00 0.00 H+0 HETATM 43 H UNK 0 7.278 -1.315 -0.586 0.00 0.00 H+0 HETATM 44 H UNK 0 5.747 -0.841 -2.589 0.00 0.00 H+0 HETATM 45 H UNK 0 6.163 0.865 -2.430 0.00 0.00 H+0 HETATM 46 H UNK 0 5.265 -1.206 0.657 0.00 0.00 H+0 HETATM 47 H UNK 0 4.139 -1.718 -0.616 0.00 0.00 H+0 HETATM 48 H UNK 0 3.166 0.667 2.773 0.00 0.00 H+0 HETATM 49 H UNK 0 4.740 0.684 2.021 0.00 0.00 H+0 HETATM 50 H UNK 0 3.525 1.708 1.276 0.00 0.00 H+0 HETATM 51 H UNK 0 3.733 -1.388 2.596 0.00 0.00 H+0 HETATM 52 H UNK 0 2.324 0.315 -0.815 0.00 0.00 H+0 HETATM 53 H UNK 0 2.233 -2.469 0.135 0.00 0.00 H+0 HETATM 54 H UNK 0 2.252 -1.814 -1.585 0.00 0.00 H+0 HETATM 55 H UNK 0 -0.391 0.330 -2.717 0.00 0.00 H+0 HETATM 56 H UNK 0 1.183 -0.434 -2.533 0.00 0.00 H+0 HETATM 57 H UNK 0 0.848 1.227 -1.848 0.00 0.00 H+0 HETATM 58 H UNK 0 0.523 2.108 -0.043 0.00 0.00 H+0 HETATM 59 H UNK 0 0.505 1.628 2.765 0.00 0.00 H+0 HETATM 60 H UNK 0 -0.373 -1.739 1.269 0.00 0.00 H+0 HETATM 61 H UNK 0 0.918 -1.237 2.338 0.00 0.00 H+0 HETATM 62 H UNK 0 -0.539 -0.279 2.266 0.00 0.00 H+0 HETATM 63 H UNK 0 -4.289 -1.649 1.732 0.00 0.00 H+0 HETATM 64 H UNK 0 -2.709 -1.936 1.014 0.00 0.00 H+0 HETATM 65 H UNK 0 -2.782 -1.046 2.540 0.00 0.00 H+0 HETATM 66 H UNK 0 -3.952 2.174 1.529 0.00 0.00 H+0 HETATM 67 H UNK 0 -3.243 1.068 2.830 0.00 0.00 H+0 HETATM 68 H UNK 0 -5.176 -0.278 2.918 0.00 0.00 H+0 HETATM 69 H UNK 0 -5.602 1.420 3.084 0.00 0.00 H+0 HETATM 70 H UNK 0 -6.957 1.313 1.304 0.00 0.00 H+0 HETATM 71 H UNK 0 -6.618 -1.503 1.205 0.00 0.00 H+0 HETATM 72 H UNK 0 -7.034 1.463 -1.508 0.00 0.00 H+0 HETATM 73 H UNK 0 -6.344 2.476 -0.202 0.00 0.00 H+0 HETATM 74 H UNK 0 -5.295 1.985 -1.563 0.00 0.00 H+0 HETATM 75 H UNK 0 -6.412 -0.504 -1.976 0.00 0.00 H+0 HETATM 76 H UNK 0 -7.436 -0.734 -0.540 0.00 0.00 H+0 HETATM 77 H UNK 0 -5.898 -1.727 -0.689 0.00 0.00 H+0 HETATM 78 H UNK 0 -3.830 1.073 -0.934 0.00 0.00 H+0 HETATM 79 H UNK 0 -3.886 -1.963 -0.617 0.00 0.00 H+0 HETATM 80 H UNK 0 -4.477 -1.119 -2.053 0.00 0.00 H+0 HETATM 81 H UNK 0 -2.602 0.042 -2.456 0.00 0.00 H+0 HETATM 82 H UNK 0 -2.625 -2.623 -2.234 0.00 0.00 H+0 HETATM 83 H UNK 0 8.584 2.674 -0.222 0.00 0.00 H+0 CONECT 1 2 40 41 42 CONECT 2 1 3 37 43 CONECT 3 2 4 44 45 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 46 47 CONECT 7 6 8 9 10 CONECT 8 7 48 49 50 CONECT 9 7 51 CONECT 10 7 11 22 52 CONECT 11 10 12 53 54 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 16 22 CONECT 15 14 55 56 57 CONECT 16 14 17 35 CONECT 17 16 18 24 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 22 58 CONECT 21 20 59 CONECT 22 20 23 10 14 CONECT 23 22 60 61 62 CONECT 24 17 25 26 33 CONECT 25 24 63 64 65 CONECT 26 24 27 66 67 CONECT 27 26 28 68 69 CONECT 28 27 29 30 70 CONECT 29 28 71 CONECT 30 28 31 32 33 CONECT 31 30 72 73 74 CONECT 32 30 75 76 77 CONECT 33 30 34 24 78 CONECT 34 33 35 79 80 CONECT 35 34 36 16 81 CONECT 36 35 82 CONECT 37 2 38 39 CONECT 38 37 CONECT 39 37 83 CONECT 40 1 CONECT 41 1 CONECT 42 1 CONECT 43 2 CONECT 44 3 CONECT 45 3 CONECT 46 6 CONECT 47 6 CONECT 48 8 CONECT 49 8 CONECT 50 8 CONECT 51 9 CONECT 52 10 CONECT 53 11 CONECT 54 11 CONECT 55 15 CONECT 56 15 CONECT 57 15 CONECT 58 20 CONECT 59 21 CONECT 60 23 CONECT 61 23 CONECT 62 23 CONECT 63 25 CONECT 64 25 CONECT 65 25 CONECT 66 26 CONECT 67 26 CONECT 68 27 CONECT 69 27 CONECT 70 28 CONECT 71 29 CONECT 72 31 CONECT 73 31 CONECT 74 31 CONECT 75 32 CONECT 76 32 CONECT 77 32 CONECT 78 33 CONECT 79 34 CONECT 80 34 CONECT 81 35 CONECT 82 36 CONECT 83 39 MASTER 0 0 0 0 0 0 0 0 83 0 172 0 END SMILES for NP0003979 (20-hydroxylganoderic acid G)[H]OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)C([H])([H])[C@@](O[H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C(=O)[C@]2(C3=C(C(=O)[C@@]([H])(O[H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])[C@]3([H])O[H])C([H])([H])[H] INCHI for NP0003979 (20-hydroxylganoderic acid G)InChI=1S/C30H44O9/c1-14(25(37)38)10-15(31)13-28(5,39)18-12-20(34)30(7)21-16(32)11-17-26(2,3)19(33)8-9-27(17,4)22(21)23(35)24(36)29(18,30)6/h14,16-19,24,32-33,36,39H,8-13H2,1-7H3,(H,37,38)/t14-,16+,17+,18-,19+,24-,27+,28+,29+,30+/m1/s1 3D Structure for NP0003979 (20-hydroxylganoderic acid G) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C30H44O9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 548.6730 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 548.29853 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R,6S)-6-hydroxy-2-methyl-4-oxo-6-[(2S,5S,7R,9S,11R,14S,15R,16S)-5,9,16-trihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]heptanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R,6S)-6-hydroxy-2-methyl-4-oxo-6-[(2S,5S,7R,9S,11R,14S,15R,16S)-5,9,16-trihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]heptanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | C[C@H](CC(=O)C[C@](C)(O)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C30H44O9/c1-14(25(37)38)10-15(31)13-28(5,39)18-12-20(34)30(7)21-16(32)11-17-26(2,3)19(33)8-9-27(17,4)22(21)23(35)24(36)29(18,30)6/h14,16-19,24,32-33,36,39H,8-13H2,1-7H3,(H,37,38)/t14-,16+,17+,18-,19+,24-,27+,28+,29+,30+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | HHCQRNABFNZPFW-KLMKBIGWSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA012895 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78440326 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139586678 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|