Showing NP-Card for Gibbosic acid O (NP0020113)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 05:36:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:32:48 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0020113 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Gibbosic acid O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Gibbosic acid O is also known as gibbosate O. Gibbosic acid O is found in Ganoderma gibbosum. It was first documented in 2019 (PMID: 31310122). Based on a literature review very few articles have been published on Gibbosic acid O. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0020113 (Gibbosic acid O)Mrv1652307042107503D 76 79 0 0 0 0 999 V2000 3.6886 -0.1107 1.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1158 -0.1396 -0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8042 0.4165 -1.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0558 1.0707 -1.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4343 1.4851 -2.2912 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0205 1.3909 -0.0667 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2020 0.4328 0.0173 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0907 0.9270 1.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0023 0.4830 -1.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1385 -0.5700 -1.9032 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5856 1.6418 -1.6734 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8282 -0.7557 -0.4746 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7271 -2.2254 -0.0134 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2158 -2.4857 0.1447 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1244 -3.5941 -0.6722 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3749 -1.2389 -0.3848 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2884 -1.3200 -1.9116 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7438 -0.8940 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6762 -1.8491 0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0891 -1.5772 0.5344 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4067 -0.1274 0.1883 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8263 0.2461 0.2826 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5780 -0.5693 -0.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5058 0.0115 1.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9789 1.6644 -0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0883 2.1323 -0.3061 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7361 2.4649 -0.3262 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8688 2.1735 0.9082 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4204 0.7655 0.9065 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2824 0.3108 2.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0843 0.4828 0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2096 1.4738 0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1115 1.0835 -0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6970 1.8058 -1.2232 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6044 -0.2069 0.1438 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5832 -0.2438 1.6378 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6509 0.8663 1.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7422 -0.4441 1.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1301 -0.7918 1.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3111 0.3647 -2.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5359 2.3664 -0.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6525 1.5757 0.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9179 -0.5920 0.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2579 2.0134 1.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5603 0.7794 2.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0382 0.3451 1.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4991 1.9745 -1.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6845 -0.7878 -1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1472 -2.8899 -0.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1894 -2.3158 0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0498 -2.7902 1.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6148 -4.2560 -0.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3718 -2.1447 -2.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1051 -0.3521 -2.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3145 -1.6391 -2.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3998 -2.8435 -0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7271 -2.2639 -0.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1858 -1.8225 1.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1188 -0.0472 -0.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5691 -0.0986 -0.9567 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6238 -1.5995 -0.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9414 -0.5469 -1.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1725 -0.9019 2.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5997 -0.1780 1.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5369 0.8912 2.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2015 2.2231 -1.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0026 3.5376 -0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6364 2.2472 1.7518 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1590 2.9533 1.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2805 0.3674 2.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6507 1.0508 2.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7760 -0.6485 2.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4746 2.4785 0.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8264 -1.2200 2.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2118 0.5860 2.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4396 -0.0014 2.0500 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 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 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 6 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 6 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 1 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 1 0 0 0 35 12 1 0 0 0 0 35 16 1 0 0 0 0 31 18 1 0 0 0 0 29 21 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 6 41 1 0 0 0 0 6 42 1 0 0 0 0 7 43 1 1 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 11 47 1 0 0 0 0 12 48 1 6 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 51 1 1 0 0 0 15 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 6 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 32 73 1 0 0 0 0 36 74 1 0 0 0 0 36 75 1 0 0 0 0 36 76 1 0 0 0 0 M END 3D MOL for NP0020113 (Gibbosic acid O)RDKit 3D 76 79 0 0 0 0 0 0 0 0999 V2000 3.6886 -0.1107 1.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1158 -0.1396 -0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8042 0.4165 -1.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0558 1.0707 -1.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4343 1.4851 -2.2912 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0205 1.3909 -0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2020 0.4328 0.0173 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0907 0.9270 1.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0023 0.4830 -1.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1385 -0.5700 -1.9032 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5856 1.6418 -1.6734 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8282 -0.7557 -0.4746 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7271 -2.2254 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2158 -2.4857 0.1447 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1244 -3.5941 -0.6722 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3749 -1.2389 -0.3848 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2884 -1.3200 -1.9116 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7438 -0.8940 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6762 -1.8491 0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0891 -1.5772 0.5344 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4067 -0.1274 0.1883 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8263 0.2461 0.2826 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5780 -0.5693 -0.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5058 0.0115 1.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9789 1.6644 -0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0883 2.1323 -0.3061 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7361 2.4649 -0.3262 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8688 2.1735 0.9082 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4204 0.7655 0.9065 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2824 0.3108 2.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0843 0.4828 0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2096 1.4738 0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1115 1.0835 -0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6970 1.8058 -1.2232 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6044 -0.2069 0.1438 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5832 -0.2438 1.6378 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6509 0.8663 1.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7422 -0.4441 1.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1301 -0.7918 1.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3111 0.3647 -2.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5359 2.3664 -0.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6525 1.5757 0.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9179 -0.5920 0.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2579 2.0134 1.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5603 0.7794 2.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0382 0.3451 1.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4991 1.9745 -1.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6845 -0.7878 -1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1472 -2.8899 -0.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1894 -2.3158 0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0498 -2.7902 1.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6148 -4.2560 -0.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3718 -2.1447 -2.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1051 -0.3521 -2.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3145 -1.6391 -2.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3998 -2.8435 -0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7271 -2.2639 -0.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1858 -1.8225 1.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1188 -0.0472 -0.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5691 -0.0986 -0.9567 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6238 -1.5995 -0.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9414 -0.5469 -1.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1725 -0.9019 2.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5997 -0.1780 1.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5369 0.8912 2.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2015 2.2231 -1.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0026 3.5376 -0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6364 2.2472 1.7518 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1590 2.9533 1.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2805 0.3674 2.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6507 1.0508 2.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7760 -0.6485 2.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4746 2.4785 0.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8264 -1.2200 2.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2118 0.5860 2.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4396 -0.0014 2.0500 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 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 2 0 9 11 1 0 2 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 1 6 16 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 6 22 24 1 0 22 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 1 1 29 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 33 35 1 0 35 36 1 1 35 12 1 0 35 16 1 0 31 18 1 0 29 21 1 0 1 37 1 0 1 38 1 0 1 39 1 0 3 40 1 0 6 41 1 0 6 42 1 0 7 43 1 1 8 44 1 0 8 45 1 0 8 46 1 0 11 47 1 0 12 48 1 6 13 49 1 0 13 50 1 0 14 51 1 1 15 52 1 0 17 53 1 0 17 54 1 0 17 55 1 0 19 56 1 0 20 57 1 0 20 58 1 0 21 59 1 6 23 60 1 0 23 61 1 0 23 62 1 0 24 63 1 0 24 64 1 0 24 65 1 0 27 66 1 0 27 67 1 0 28 68 1 0 28 69 1 0 30 70 1 0 30 71 1 0 30 72 1 0 32 73 1 0 36 74 1 0 36 75 1 0 36 76 1 0 M END 3D SDF for NP0020113 (Gibbosic acid O)Mrv1652307042107503D 76 79 0 0 0 0 999 V2000 3.6886 -0.1107 1.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1158 -0.1396 -0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8042 0.4165 -1.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0558 1.0707 -1.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4343 1.4851 -2.2912 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0205 1.3909 -0.0667 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2020 0.4328 0.0173 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0907 0.9270 1.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0023 0.4830 -1.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1385 -0.5700 -1.9032 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5856 1.6418 -1.6734 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8282 -0.7557 -0.4746 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7271 -2.2254 -0.0134 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2158 -2.4857 0.1447 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1244 -3.5941 -0.6722 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3749 -1.2389 -0.3848 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2884 -1.3200 -1.9116 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7438 -0.8940 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6762 -1.8491 0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0891 -1.5772 0.5344 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4067 -0.1274 0.1883 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8263 0.2461 0.2826 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5780 -0.5693 -0.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5058 0.0115 1.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9789 1.6644 -0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0883 2.1323 -0.3061 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7361 2.4649 -0.3262 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8688 2.1735 0.9082 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4204 0.7655 0.9065 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2824 0.3108 2.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0843 0.4828 0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2096 1.4738 0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1115 1.0835 -0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6970 1.8058 -1.2232 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6044 -0.2069 0.1438 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5832 -0.2438 1.6378 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6509 0.8663 1.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7422 -0.4441 1.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1301 -0.7918 1.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3111 0.3647 -2.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5359 2.3664 -0.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6525 1.5757 0.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9179 -0.5920 0.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2579 2.0134 1.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5603 0.7794 2.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0382 0.3451 1.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4991 1.9745 -1.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6845 -0.7878 -1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1472 -2.8899 -0.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1894 -2.3158 0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0498 -2.7902 1.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6148 -4.2560 -0.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3718 -2.1447 -2.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1051 -0.3521 -2.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3145 -1.6391 -2.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3998 -2.8435 -0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7271 -2.2639 -0.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1858 -1.8225 1.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1188 -0.0472 -0.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5691 -0.0986 -0.9567 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6238 -1.5995 -0.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9414 -0.5469 -1.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1725 -0.9019 2.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5997 -0.1780 1.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5369 0.8912 2.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2015 2.2231 -1.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0026 3.5376 -0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6364 2.2472 1.7518 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1590 2.9533 1.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2805 0.3674 2.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6507 1.0508 2.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7760 -0.6485 2.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4746 2.4785 0.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8264 -1.2200 2.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2118 0.5860 2.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4396 -0.0014 2.0500 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 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 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 6 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 6 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 1 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 1 0 0 0 35 12 1 0 0 0 0 35 16 1 0 0 0 0 31 18 1 0 0 0 0 29 21 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 6 41 1 0 0 0 0 6 42 1 0 0 0 0 7 43 1 1 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 11 47 1 0 0 0 0 12 48 1 6 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 51 1 1 0 0 0 15 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 6 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 32 73 1 0 0 0 0 36 74 1 0 0 0 0 36 75 1 0 0 0 0 36 76 1 0 0 0 0 M END > <DATABASE_ID> NP0020113 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C(=O)C(\[H])=C(/C([H])([H])[H])[C@@]1([H])C([H])([H])[C@]([H])(O[H])[C@]2(C3=C([H])C([H])([H])[C@@]4([H])C(C(=O)C([H])([H])C([H])([H])[C@@]4(C3=C([H])C(=O)[C@]12C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C30H40O6/c1-16(12-18(31)13-17(2)26(35)36)20-14-24(33)29(6)19-8-9-22-27(3,4)23(32)10-11-28(22,5)21(19)15-25(34)30(20,29)7/h8,12,15,17,20,22,24,33H,9-11,13-14H2,1-7H3,(H,35,36)/b16-12+/t17-,20+,22-,24-,28+,29+,30-/m0/s1 > <INCHI_KEY> AWDXEDPZZFRKNY-VTOTWIFMSA-N > <FORMULA> C30H40O6 > <MOLECULAR_WEIGHT> 496.644 > <EXACT_MASS> 496.282489008 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 76 > <JCHEM_AVERAGE_POLARIZABILITY> 55.1103380170411 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,5E)-6-[(2S,7R,11S,12S,14R,15R)-12-hydroxy-2,6,6,11,15-pentamethyl-5,16-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]-2-methyl-4-oxohept-5-enoic acid > <ALOGPS_LOGP> 4.52 > <JCHEM_LOGP> 4.486182126 > <ALOGPS_LOGS> -5.10 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 14.58284909544279 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.127034945000371 > <JCHEM_PKA_STRONGEST_BASIC> -2.981260050368939 > <JCHEM_POLAR_SURFACE_AREA> 108.74 > <JCHEM_REFRACTIVITY> 139.33380000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 3.98e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,5E)-6-[(2S,7R,11S,12S,14R,15R)-12-hydroxy-2,6,6,11,15-pentamethyl-5,16-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]-2-methyl-4-oxohept-5-enoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0020113 (Gibbosic acid O)RDKit 3D 76 79 0 0 0 0 0 0 0 0999 V2000 3.6886 -0.1107 1.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1158 -0.1396 -0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8042 0.4165 -1.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0558 1.0707 -1.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4343 1.4851 -2.2912 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0205 1.3909 -0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2020 0.4328 0.0173 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0907 0.9270 1.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0023 0.4830 -1.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1385 -0.5700 -1.9032 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5856 1.6418 -1.6734 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8282 -0.7557 -0.4746 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7271 -2.2254 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2158 -2.4857 0.1447 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1244 -3.5941 -0.6722 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3749 -1.2389 -0.3848 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2884 -1.3200 -1.9116 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7438 -0.8940 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6762 -1.8491 0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0891 -1.5772 0.5344 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4067 -0.1274 0.1883 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8263 0.2461 0.2826 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5780 -0.5693 -0.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5058 0.0115 1.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9789 1.6644 -0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0883 2.1323 -0.3061 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7361 2.4649 -0.3262 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8688 2.1735 0.9082 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4204 0.7655 0.9065 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2824 0.3108 2.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0843 0.4828 0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2096 1.4738 0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1115 1.0835 -0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6970 1.8058 -1.2232 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6044 -0.2069 0.1438 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5832 -0.2438 1.6378 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6509 0.8663 1.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7422 -0.4441 1.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1301 -0.7918 1.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3111 0.3647 -2.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5359 2.3664 -0.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6525 1.5757 0.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9179 -0.5920 0.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2579 2.0134 1.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5603 0.7794 2.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0382 0.3451 1.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4991 1.9745 -1.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6845 -0.7878 -1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1472 -2.8899 -0.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1894 -2.3158 0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0498 -2.7902 1.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6148 -4.2560 -0.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3718 -2.1447 -2.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1051 -0.3521 -2.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3145 -1.6391 -2.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3998 -2.8435 -0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7271 -2.2639 -0.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1858 -1.8225 1.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1188 -0.0472 -0.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5691 -0.0986 -0.9567 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6238 -1.5995 -0.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9414 -0.5469 -1.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1725 -0.9019 2.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5997 -0.1780 1.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5369 0.8912 2.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2015 2.2231 -1.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0026 3.5376 -0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6364 2.2472 1.7518 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1590 2.9533 1.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2805 0.3674 2.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6507 1.0508 2.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7760 -0.6485 2.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4746 2.4785 0.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8264 -1.2200 2.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2118 0.5860 2.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4396 -0.0014 2.0500 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 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 2 0 9 11 1 0 2 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 1 6 16 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 6 22 24 1 0 22 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 1 1 29 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 33 35 1 0 35 36 1 1 35 12 1 0 35 16 1 0 31 18 1 0 29 21 1 0 1 37 1 0 1 38 1 0 1 39 1 0 3 40 1 0 6 41 1 0 6 42 1 0 7 43 1 1 8 44 1 0 8 45 1 0 8 46 1 0 11 47 1 0 12 48 1 6 13 49 1 0 13 50 1 0 14 51 1 1 15 52 1 0 17 53 1 0 17 54 1 0 17 55 1 0 19 56 1 0 20 57 1 0 20 58 1 0 21 59 1 6 23 60 1 0 23 61 1 0 23 62 1 0 24 63 1 0 24 64 1 0 24 65 1 0 27 66 1 0 27 67 1 0 28 68 1 0 28 69 1 0 30 70 1 0 30 71 1 0 30 72 1 0 32 73 1 0 36 74 1 0 36 75 1 0 36 76 1 0 M END PDB for NP0020113 (Gibbosic acid O)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 3.689 -0.111 1.220 0.00 0.00 C+0 HETATM 2 C UNK 0 3.116 -0.140 -0.129 0.00 0.00 C+0 HETATM 3 C UNK 0 3.804 0.417 -1.110 0.00 0.00 C+0 HETATM 4 C UNK 0 5.056 1.071 -1.098 0.00 0.00 C+0 HETATM 5 O UNK 0 5.434 1.485 -2.291 0.00 0.00 O+0 HETATM 6 C UNK 0 6.021 1.391 -0.067 0.00 0.00 C+0 HETATM 7 C UNK 0 7.202 0.433 0.017 0.00 0.00 C+0 HETATM 8 C UNK 0 8.091 0.927 1.145 0.00 0.00 C+0 HETATM 9 C UNK 0 8.002 0.483 -1.237 0.00 0.00 C+0 HETATM 10 O UNK 0 8.139 -0.570 -1.903 0.00 0.00 O+0 HETATM 11 O UNK 0 8.586 1.642 -1.673 0.00 0.00 O+0 HETATM 12 C UNK 0 1.828 -0.756 -0.475 0.00 0.00 C+0 HETATM 13 C UNK 0 1.727 -2.225 -0.013 0.00 0.00 C+0 HETATM 14 C UNK 0 0.216 -2.486 0.145 0.00 0.00 C+0 HETATM 15 O UNK 0 -0.124 -3.594 -0.672 0.00 0.00 O+0 HETATM 16 C UNK 0 -0.375 -1.239 -0.385 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.288 -1.320 -1.912 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.744 -0.894 0.031 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.676 -1.849 0.125 0.00 0.00 C+0 HETATM 20 C UNK 0 -4.089 -1.577 0.534 0.00 0.00 C+0 HETATM 21 C UNK 0 -4.407 -0.127 0.188 0.00 0.00 C+0 HETATM 22 C UNK 0 -5.826 0.246 0.283 0.00 0.00 C+0 HETATM 23 C UNK 0 -6.578 -0.569 -0.774 0.00 0.00 C+0 HETATM 24 C UNK 0 -6.506 0.012 1.581 0.00 0.00 C+0 HETATM 25 C UNK 0 -5.979 1.664 -0.134 0.00 0.00 C+0 HETATM 26 O UNK 0 -7.088 2.132 -0.306 0.00 0.00 O+0 HETATM 27 C UNK 0 -4.736 2.465 -0.326 0.00 0.00 C+0 HETATM 28 C UNK 0 -3.869 2.174 0.908 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.420 0.766 0.907 0.00 0.00 C+0 HETATM 30 C UNK 0 -3.282 0.311 2.379 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.084 0.483 0.322 0.00 0.00 C+0 HETATM 32 C UNK 0 -1.210 1.474 0.118 0.00 0.00 C+0 HETATM 33 C UNK 0 0.112 1.083 -0.407 0.00 0.00 C+0 HETATM 34 O UNK 0 0.697 1.806 -1.223 0.00 0.00 O+0 HETATM 35 C UNK 0 0.604 -0.207 0.144 0.00 0.00 C+0 HETATM 36 C UNK 0 0.583 -0.244 1.638 0.00 0.00 C+0 HETATM 37 H UNK 0 3.651 0.866 1.720 0.00 0.00 H+0 HETATM 38 H UNK 0 4.742 -0.444 1.161 0.00 0.00 H+0 HETATM 39 H UNK 0 3.130 -0.792 1.922 0.00 0.00 H+0 HETATM 40 H UNK 0 3.311 0.365 -2.135 0.00 0.00 H+0 HETATM 41 H UNK 0 6.536 2.366 -0.427 0.00 0.00 H+0 HETATM 42 H UNK 0 5.652 1.576 0.932 0.00 0.00 H+0 HETATM 43 H UNK 0 6.918 -0.592 0.248 0.00 0.00 H+0 HETATM 44 H UNK 0 8.258 2.013 1.033 0.00 0.00 H+0 HETATM 45 H UNK 0 7.560 0.779 2.120 0.00 0.00 H+0 HETATM 46 H UNK 0 9.038 0.345 1.163 0.00 0.00 H+0 HETATM 47 H UNK 0 9.499 1.974 -1.417 0.00 0.00 H+0 HETATM 48 H UNK 0 1.685 -0.788 -1.562 0.00 0.00 H+0 HETATM 49 H UNK 0 2.147 -2.890 -0.767 0.00 0.00 H+0 HETATM 50 H UNK 0 2.189 -2.316 0.985 0.00 0.00 H+0 HETATM 51 H UNK 0 -0.050 -2.790 1.152 0.00 0.00 H+0 HETATM 52 H UNK 0 0.615 -4.256 -0.491 0.00 0.00 H+0 HETATM 53 H UNK 0 0.372 -2.145 -2.234 0.00 0.00 H+0 HETATM 54 H UNK 0 -0.105 -0.352 -2.364 0.00 0.00 H+0 HETATM 55 H UNK 0 -1.315 -1.639 -2.226 0.00 0.00 H+0 HETATM 56 H UNK 0 -2.400 -2.844 -0.101 0.00 0.00 H+0 HETATM 57 H UNK 0 -4.727 -2.264 -0.053 0.00 0.00 H+0 HETATM 58 H UNK 0 -4.186 -1.823 1.585 0.00 0.00 H+0 HETATM 59 H UNK 0 -4.119 -0.047 -0.904 0.00 0.00 H+0 HETATM 60 H UNK 0 -7.569 -0.099 -0.957 0.00 0.00 H+0 HETATM 61 H UNK 0 -6.624 -1.599 -0.421 0.00 0.00 H+0 HETATM 62 H UNK 0 -5.941 -0.547 -1.706 0.00 0.00 H+0 HETATM 63 H UNK 0 -6.173 -0.902 2.116 0.00 0.00 H+0 HETATM 64 H UNK 0 -7.600 -0.178 1.363 0.00 0.00 H+0 HETATM 65 H UNK 0 -6.537 0.891 2.264 0.00 0.00 H+0 HETATM 66 H UNK 0 -4.202 2.223 -1.252 0.00 0.00 H+0 HETATM 67 H UNK 0 -5.003 3.538 -0.244 0.00 0.00 H+0 HETATM 68 H UNK 0 -4.636 2.247 1.752 0.00 0.00 H+0 HETATM 69 H UNK 0 -3.159 2.953 1.140 0.00 0.00 H+0 HETATM 70 H UNK 0 -4.281 0.367 2.857 0.00 0.00 H+0 HETATM 71 H UNK 0 -2.651 1.051 2.931 0.00 0.00 H+0 HETATM 72 H UNK 0 -2.776 -0.649 2.459 0.00 0.00 H+0 HETATM 73 H UNK 0 -1.475 2.478 0.317 0.00 0.00 H+0 HETATM 74 H UNK 0 0.826 -1.220 2.042 0.00 0.00 H+0 HETATM 75 H UNK 0 1.212 0.586 2.072 0.00 0.00 H+0 HETATM 76 H UNK 0 -0.440 -0.001 2.050 0.00 0.00 H+0 CONECT 1 2 37 38 39 CONECT 2 1 3 12 CONECT 3 2 4 40 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 41 42 CONECT 7 6 8 9 43 CONECT 8 7 44 45 46 CONECT 9 7 10 11 CONECT 10 9 CONECT 11 9 47 CONECT 12 2 13 35 48 CONECT 13 12 14 49 50 CONECT 14 13 15 16 51 CONECT 15 14 52 CONECT 16 14 17 18 35 CONECT 17 16 53 54 55 CONECT 18 16 19 31 CONECT 19 18 20 56 CONECT 20 19 21 57 58 CONECT 21 20 22 29 59 CONECT 22 21 23 24 25 CONECT 23 22 60 61 62 CONECT 24 22 63 64 65 CONECT 25 22 26 27 CONECT 26 25 CONECT 27 25 28 66 67 CONECT 28 27 29 68 69 CONECT 29 28 30 31 21 CONECT 30 29 70 71 72 CONECT 31 29 32 18 CONECT 32 31 33 73 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 12 16 CONECT 36 35 74 75 76 CONECT 37 1 CONECT 38 1 CONECT 39 1 CONECT 40 3 CONECT 41 6 CONECT 42 6 CONECT 43 7 CONECT 44 8 CONECT 45 8 CONECT 46 8 CONECT 47 11 CONECT 48 12 CONECT 49 13 CONECT 50 13 CONECT 51 14 CONECT 52 15 CONECT 53 17 CONECT 54 17 CONECT 55 17 CONECT 56 19 CONECT 57 20 CONECT 58 20 CONECT 59 21 CONECT 60 23 CONECT 61 23 CONECT 62 23 CONECT 63 24 CONECT 64 24 CONECT 65 24 CONECT 66 27 CONECT 67 27 CONECT 68 28 CONECT 69 28 CONECT 70 30 CONECT 71 30 CONECT 72 30 CONECT 73 32 CONECT 74 36 CONECT 75 36 CONECT 76 36 MASTER 0 0 0 0 0 0 0 0 76 0 158 0 END SMILES for NP0020113 (Gibbosic acid O)[H]OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C(=O)C(\[H])=C(/C([H])([H])[H])[C@@]1([H])C([H])([H])[C@]([H])(O[H])[C@]2(C3=C([H])C([H])([H])[C@@]4([H])C(C(=O)C([H])([H])C([H])([H])[C@@]4(C3=C([H])C(=O)[C@]12C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0020113 (Gibbosic acid O)InChI=1S/C30H40O6/c1-16(12-18(31)13-17(2)26(35)36)20-14-24(33)29(6)19-8-9-22-27(3,4)23(32)10-11-28(22,5)21(19)15-25(34)30(20,29)7/h8,12,15,17,20,22,24,33H,9-11,13-14H2,1-7H3,(H,35,36)/b16-12+/t17-,20+,22-,24-,28+,29+,30-/m0/s1 3D Structure for NP0020113 (Gibbosic acid O) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C30H40O6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 496.6440 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 496.28249 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,5E)-6-[(2S,7R,11S,12S,14R,15R)-12-hydroxy-2,6,6,11,15-pentamethyl-5,16-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]-2-methyl-4-oxohept-5-enoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,5E)-6-[(2S,7R,11S,12S,14R,15R)-12-hydroxy-2,6,6,11,15-pentamethyl-5,16-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]-2-methyl-4-oxohept-5-enoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | C[C@@H](CC(=O)\C=C(/C)[C@H]1C[C@H](O)[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC(=O)[C@]12C)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C30H40O6/c1-16(12-18(31)13-17(2)26(35)36)20-14-24(33)29(6)19-8-9-22-27(3,4)23(32)10-11-28(22,5)21(19)15-25(34)30(20,29)7/h8,12,15,17,20,22,24,33H,9-11,13-14H2,1-7H3,(H,35,36)/b16-12+/t17-,20+,22-,24-,28+,29+,30-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | AWDXEDPZZFRKNY-VTOTWIFMSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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 | NPA025429 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 145721192 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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