Showing NP-Card for chebulagic acid (NP0039542)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-20 21:56:38 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:12:56 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0039542 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | chebulagic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | chebulagic acid is found in Caesalpinia coriana, Cunonia macrophylla, Geranium pratense, Nymphaea alba , Phyllanthus emblica , Terminalia bellerica, Terminalia chebula and Terminalia horrida. It was first documented in 2010 (Pfundstein, B., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0039542 (chebulagic acid)Mrv1652306202123563D 98105 0 0 0 0 999 V2000 -2.7134 -6.4579 -1.0668 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7109 -6.6653 -1.7269 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7326 -7.5147 -2.7692 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3455 -6.0806 -1.4974 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3889 -4.8132 -0.6257 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6694 -3.8755 -1.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8707 -4.0882 -1.2048 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0837 -2.7240 -1.5932 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9351 -1.5558 -1.7112 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0449 -0.4602 -2.3406 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7860 0.7717 -2.9019 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0963 0.3842 -3.3360 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0729 1.2879 -3.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9287 2.4788 -2.8775 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3371 0.5334 -2.9004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6812 -0.4215 -3.8807 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8386 -1.1696 -3.7253 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2279 -2.1100 -4.6351 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6492 -0.9694 -2.6176 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8013 -1.6911 -2.4591 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3121 -0.0255 -1.6511 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1647 0.1561 -0.5943 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1446 0.7460 -1.7549 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8189 1.7401 -0.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9105 1.4765 0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6083 2.4412 1.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2020 3.6888 1.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9046 4.6326 2.1940 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1037 3.9738 0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6884 5.2123 0.2072 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4277 3.0114 -0.7125 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3815 3.3863 -1.6299 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2412 0.1745 0.5277 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3957 -0.5511 1.4925 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3401 0.0033 -0.4709 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4419 -1.1175 -0.3204 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2525 -0.7389 0.5777 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5282 -1.9442 0.8238 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1013 -2.0646 2.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0292 -1.2599 2.9498 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9121 -3.3078 2.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1406 -3.1492 2.7955 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9547 -4.2461 3.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1433 -4.0700 3.6747 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5560 -5.5110 2.6357 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3823 -6.5666 2.9061 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3301 -5.6785 1.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4987 -4.5915 1.6822 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2087 -4.8950 0.9351 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3536 -6.2014 1.5103 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5991 -6.5048 0.8967 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6553 -7.3401 1.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3287 -8.4877 1.1153 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9645 -7.0091 1.7064 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6031 0.3375 -0.1384 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7802 0.6303 0.6262 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5710 1.4609 1.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5133 2.0069 1.9480 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8046 1.6001 2.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0505 1.1344 2.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1643 1.2866 2.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3766 0.8343 2.4216 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0524 1.8917 4.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1700 2.0244 4.8785 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8206 2.3546 4.5473 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7691 2.9386 5.7821 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6906 2.2160 3.7493 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0234 -0.0884 -1.4483 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6520 -7.8540 -2.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0380 -5.8200 -2.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3108 -6.8588 -1.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3512 -4.3162 -0.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7671 -1.8014 -2.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4607 -0.9260 -3.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8233 1.5813 -2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2373 1.1618 -3.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0396 -0.5640 -4.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5484 -2.1839 -5.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8229 -2.2982 -3.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8526 -0.5355 -0.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9127 2.2212 2.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4355 5.4135 1.9363 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2528 5.1832 -0.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8048 2.5750 -1.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9763 -1.9584 0.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6280 -0.3415 1.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4613 -2.1688 3.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5421 -4.9618 3.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9912 -7.3478 2.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5250 -4.1330 1.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5601 -6.0793 2.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8215 -7.4266 1.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0265 1.2600 -0.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1646 0.6579 1.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9911 1.0270 3.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8446 2.4618 5.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8435 3.1801 5.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7200 2.5680 4.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 39 40 2 0 0 0 0 68 55 1 0 0 0 0 49 5 1 0 0 0 0 55 37 1 0 0 0 0 5 4 1 0 0 0 0 38 37 1 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 10 11 1 0 0 0 0 6 7 2 0 0 0 0 55 56 1 0 0 0 0 36 35 1 0 0 0 0 59 60 2 0 0 0 0 8 9 1 0 0 0 0 60 61 1 0 0 0 0 11 12 1 0 0 0 0 61 63 2 0 0 0 0 17 16 1 0 0 0 0 63 65 1 0 0 0 0 47 45 2 0 0 0 0 65 67 2 0 0 0 0 67 59 1 0 0 0 0 23 21 2 0 0 0 0 59 57 1 0 0 0 0 57 56 1 0 0 0 0 45 43 1 0 0 0 0 57 58 2 0 0 0 0 21 19 1 0 0 0 0 61 62 1 0 0 0 0 43 42 2 0 0 0 0 63 64 1 0 0 0 0 19 17 2 0 0 0 0 65 66 1 0 0 0 0 42 41 1 0 0 0 0 52 53 2 0 0 0 0 41 48 2 0 0 0 0 50 51 1 0 0 0 0 47 48 1 0 0 0 0 5 72 1 1 0 0 0 15 13 1 0 0 0 0 4 2 1 0 0 0 0 16 15 2 0 0 0 0 2 3 1 0 0 0 0 13 14 2 0 0 0 0 2 1 2 0 0 0 0 49 90 1 1 0 0 0 13 12 1 0 0 0 0 50 91 1 1 0 0 0 15 23 1 0 0 0 0 35 33 1 0 0 0 0 47 54 1 0 0 0 0 33 34 2 0 0 0 0 48 49 1 0 0 0 0 33 25 1 0 0 0 0 49 50 1 0 0 0 0 25 26 2 0 0 0 0 50 52 1 0 0 0 0 26 27 1 0 0 0 0 52 54 1 0 0 0 0 27 29 2 0 0 0 0 37 36 1 0 0 0 0 29 31 1 0 0 0 0 43 44 1 0 0 0 0 31 24 2 0 0 0 0 24 25 1 0 0 0 0 36 9 1 0 0 0 0 27 28 1 0 0 0 0 45 46 1 0 0 0 0 29 30 1 0 0 0 0 9 10 1 0 0 0 0 31 32 1 0 0 0 0 41 39 1 0 0 0 0 19 20 1 0 0 0 0 39 38 1 0 0 0 0 21 22 1 0 0 0 0 10 68 1 0 0 0 0 17 18 1 0 0 0 0 23 24 1 0 0 0 0 16 77 1 0 0 0 0 11 75 1 0 0 0 0 11 76 1 0 0 0 0 37 86 1 1 0 0 0 10 74 1 6 0 0 0 55 93 1 6 0 0 0 9 73 1 6 0 0 0 36 85 1 1 0 0 0 42 87 1 0 0 0 0 44 88 1 0 0 0 0 46 89 1 0 0 0 0 4 70 1 0 0 0 0 4 71 1 0 0 0 0 60 94 1 0 0 0 0 67 98 1 0 0 0 0 62 95 1 0 0 0 0 64 96 1 0 0 0 0 66 97 1 0 0 0 0 51 92 1 0 0 0 0 3 69 1 0 0 0 0 26 81 1 0 0 0 0 28 82 1 0 0 0 0 30 83 1 0 0 0 0 32 84 1 0 0 0 0 20 79 1 0 0 0 0 22 80 1 0 0 0 0 18 78 1 0 0 0 0 M END 3D MOL for NP0039542 (chebulagic acid)RDKit 3D 98105 0 0 0 0 0 0 0 0999 V2000 -2.7134 -6.4579 -1.0668 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7109 -6.6653 -1.7269 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7326 -7.5147 -2.7692 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3455 -6.0806 -1.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3889 -4.8132 -0.6257 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6694 -3.8755 -1.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8707 -4.0882 -1.2048 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0837 -2.7240 -1.5932 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9351 -1.5558 -1.7112 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0449 -0.4602 -2.3406 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7860 0.7717 -2.9019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0963 0.3842 -3.3360 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0729 1.2879 -3.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9287 2.4788 -2.8775 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3371 0.5334 -2.9004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6812 -0.4215 -3.8807 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8386 -1.1696 -3.7253 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2279 -2.1100 -4.6351 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6492 -0.9694 -2.6176 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8013 -1.6911 -2.4591 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3121 -0.0255 -1.6511 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1647 0.1561 -0.5943 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1446 0.7460 -1.7549 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8189 1.7401 -0.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9105 1.4765 0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6083 2.4412 1.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2020 3.6888 1.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9046 4.6326 2.1940 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1037 3.9738 0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6884 5.2123 0.2072 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4277 3.0114 -0.7125 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3815 3.3863 -1.6299 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2412 0.1745 0.5277 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3957 -0.5511 1.4925 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3401 0.0033 -0.4709 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4419 -1.1175 -0.3204 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2525 -0.7389 0.5777 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5282 -1.9442 0.8238 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1013 -2.0646 2.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0292 -1.2599 2.9498 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9121 -3.3078 2.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1406 -3.1492 2.7955 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9547 -4.2461 3.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1433 -4.0700 3.6747 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5560 -5.5110 2.6357 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3823 -6.5666 2.9061 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3301 -5.6785 1.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4987 -4.5915 1.6822 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2087 -4.8950 0.9351 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3536 -6.2014 1.5103 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5991 -6.5048 0.8967 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6553 -7.3401 1.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3287 -8.4877 1.1153 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9645 -7.0091 1.7064 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6031 0.3375 -0.1384 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7802 0.6303 0.6262 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5710 1.4609 1.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5133 2.0069 1.9480 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8046 1.6001 2.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0505 1.1344 2.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1643 1.2866 2.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3766 0.8343 2.4216 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0524 1.8917 4.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1700 2.0244 4.8785 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8206 2.3546 4.5473 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7691 2.9386 5.7821 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6906 2.2160 3.7493 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0234 -0.0884 -1.4483 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6520 -7.8540 -2.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0380 -5.8200 -2.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3108 -6.8588 -1.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3512 -4.3162 -0.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7671 -1.8014 -2.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4607 -0.9260 -3.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8233 1.5813 -2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2373 1.1618 -3.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0396 -0.5640 -4.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5484 -2.1839 -5.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8229 -2.2982 -3.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8526 -0.5355 -0.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9127 2.2212 2.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4355 5.4135 1.9363 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2528 5.1832 -0.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8048 2.5750 -1.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9763 -1.9584 0.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6280 -0.3415 1.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4613 -2.1688 3.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5421 -4.9618 3.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9912 -7.3478 2.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5250 -4.1330 1.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5601 -6.0793 2.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8215 -7.4266 1.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0265 1.2600 -0.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1646 0.6579 1.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9911 1.0270 3.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8446 2.4618 5.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8435 3.1801 5.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7200 2.5680 4.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 39 40 2 0 68 55 1 0 49 5 1 0 55 37 1 0 5 4 1 0 38 37 1 0 5 6 1 0 6 8 1 0 10 11 1 0 6 7 2 0 55 56 1 0 36 35 1 0 59 60 2 0 8 9 1 0 60 61 1 0 11 12 1 0 61 63 2 0 17 16 1 0 63 65 1 0 47 45 2 0 65 67 2 0 67 59 1 0 23 21 2 0 59 57 1 0 57 56 1 0 45 43 1 0 57 58 2 0 21 19 1 0 61 62 1 0 43 42 2 0 63 64 1 0 19 17 2 0 65 66 1 0 42 41 1 0 52 53 2 0 41 48 2 0 50 51 1 0 47 48 1 0 5 72 1 1 15 13 1 0 4 2 1 0 16 15 2 0 2 3 1 0 13 14 2 0 2 1 2 0 49 90 1 1 13 12 1 0 50 91 1 1 15 23 1 0 35 33 1 0 47 54 1 0 33 34 2 0 48 49 1 0 33 25 1 0 49 50 1 0 25 26 2 0 50 52 1 0 26 27 1 0 52 54 1 0 27 29 2 0 37 36 1 0 29 31 1 0 43 44 1 0 31 24 2 0 24 25 1 0 36 9 1 0 27 28 1 0 45 46 1 0 29 30 1 0 9 10 1 0 31 32 1 0 41 39 1 0 19 20 1 0 39 38 1 0 21 22 1 0 10 68 1 0 17 18 1 0 23 24 1 0 16 77 1 0 11 75 1 0 11 76 1 0 37 86 1 1 10 74 1 6 55 93 1 6 9 73 1 6 36 85 1 1 42 87 1 0 44 88 1 0 46 89 1 0 4 70 1 0 4 71 1 0 60 94 1 0 67 98 1 0 62 95 1 0 64 96 1 0 66 97 1 0 51 92 1 0 3 69 1 0 26 81 1 0 28 82 1 0 30 83 1 0 32 84 1 0 20 79 1 0 22 80 1 0 18 78 1 0 M END 3D SDF for NP0039542 (chebulagic acid)Mrv1652306202123563D 98105 0 0 0 0 999 V2000 -2.7134 -6.4579 -1.0668 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7109 -6.6653 -1.7269 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7326 -7.5147 -2.7692 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3455 -6.0806 -1.4974 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3889 -4.8132 -0.6257 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6694 -3.8755 -1.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8707 -4.0882 -1.2048 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0837 -2.7240 -1.5932 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9351 -1.5558 -1.7112 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0449 -0.4602 -2.3406 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7860 0.7717 -2.9019 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0963 0.3842 -3.3360 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0729 1.2879 -3.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9287 2.4788 -2.8775 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3371 0.5334 -2.9004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6812 -0.4215 -3.8807 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8386 -1.1696 -3.7253 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2279 -2.1100 -4.6351 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6492 -0.9694 -2.6176 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8013 -1.6911 -2.4591 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3121 -0.0255 -1.6511 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1647 0.1561 -0.5943 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1446 0.7460 -1.7549 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8189 1.7401 -0.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9105 1.4765 0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6083 2.4412 1.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2020 3.6888 1.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9046 4.6326 2.1940 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1037 3.9738 0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6884 5.2123 0.2072 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4277 3.0114 -0.7125 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3815 3.3863 -1.6299 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2412 0.1745 0.5277 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3957 -0.5511 1.4925 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3401 0.0033 -0.4709 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4419 -1.1175 -0.3204 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2525 -0.7389 0.5777 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5282 -1.9442 0.8238 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1013 -2.0646 2.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0292 -1.2599 2.9498 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9121 -3.3078 2.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1406 -3.1492 2.7955 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9547 -4.2461 3.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1433 -4.0700 3.6747 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5560 -5.5110 2.6357 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3823 -6.5666 2.9061 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3301 -5.6785 1.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4987 -4.5915 1.6822 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2087 -4.8950 0.9351 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3536 -6.2014 1.5103 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5991 -6.5048 0.8967 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6553 -7.3401 1.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3287 -8.4877 1.1153 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9645 -7.0091 1.7064 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6031 0.3375 -0.1384 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7802 0.6303 0.6262 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5710 1.4609 1.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5133 2.0069 1.9480 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8046 1.6001 2.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0505 1.1344 2.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1643 1.2866 2.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3766 0.8343 2.4216 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0524 1.8917 4.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1700 2.0244 4.8785 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8206 2.3546 4.5473 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7691 2.9386 5.7821 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6906 2.2160 3.7493 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0234 -0.0884 -1.4483 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6520 -7.8540 -2.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0380 -5.8200 -2.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3108 -6.8588 -1.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3512 -4.3162 -0.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7671 -1.8014 -2.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4607 -0.9260 -3.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8233 1.5813 -2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2373 1.1618 -3.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0396 -0.5640 -4.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5484 -2.1839 -5.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8229 -2.2982 -3.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8526 -0.5355 -0.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9127 2.2212 2.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4355 5.4135 1.9363 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2528 5.1832 -0.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8048 2.5750 -1.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9763 -1.9584 0.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6280 -0.3415 1.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4613 -2.1688 3.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5421 -4.9618 3.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9912 -7.3478 2.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5250 -4.1330 1.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5601 -6.0793 2.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8215 -7.4266 1.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0265 1.2600 -0.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1646 0.6579 1.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9911 1.0270 3.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8446 2.4618 5.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8435 3.1801 5.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7200 2.5680 4.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 39 40 2 0 0 0 0 68 55 1 0 0 0 0 49 5 1 0 0 0 0 55 37 1 0 0 0 0 5 4 1 0 0 0 0 38 37 1 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 10 11 1 0 0 0 0 6 7 2 0 0 0 0 55 56 1 0 0 0 0 36 35 1 0 0 0 0 59 60 2 0 0 0 0 8 9 1 0 0 0 0 60 61 1 0 0 0 0 11 12 1 0 0 0 0 61 63 2 0 0 0 0 17 16 1 0 0 0 0 63 65 1 0 0 0 0 47 45 2 0 0 0 0 65 67 2 0 0 0 0 67 59 1 0 0 0 0 23 21 2 0 0 0 0 59 57 1 0 0 0 0 57 56 1 0 0 0 0 45 43 1 0 0 0 0 57 58 2 0 0 0 0 21 19 1 0 0 0 0 61 62 1 0 0 0 0 43 42 2 0 0 0 0 63 64 1 0 0 0 0 19 17 2 0 0 0 0 65 66 1 0 0 0 0 42 41 1 0 0 0 0 52 53 2 0 0 0 0 41 48 2 0 0 0 0 50 51 1 0 0 0 0 47 48 1 0 0 0 0 5 72 1 1 0 0 0 15 13 1 0 0 0 0 4 2 1 0 0 0 0 16 15 2 0 0 0 0 2 3 1 0 0 0 0 13 14 2 0 0 0 0 2 1 2 0 0 0 0 49 90 1 1 0 0 0 13 12 1 0 0 0 0 50 91 1 1 0 0 0 15 23 1 0 0 0 0 35 33 1 0 0 0 0 47 54 1 0 0 0 0 33 34 2 0 0 0 0 48 49 1 0 0 0 0 33 25 1 0 0 0 0 49 50 1 0 0 0 0 25 26 2 0 0 0 0 50 52 1 0 0 0 0 26 27 1 0 0 0 0 52 54 1 0 0 0 0 27 29 2 0 0 0 0 37 36 1 0 0 0 0 29 31 1 0 0 0 0 43 44 1 0 0 0 0 31 24 2 0 0 0 0 24 25 1 0 0 0 0 36 9 1 0 0 0 0 27 28 1 0 0 0 0 45 46 1 0 0 0 0 29 30 1 0 0 0 0 9 10 1 0 0 0 0 31 32 1 0 0 0 0 41 39 1 0 0 0 0 19 20 1 0 0 0 0 39 38 1 0 0 0 0 21 22 1 0 0 0 0 10 68 1 0 0 0 0 17 18 1 0 0 0 0 23 24 1 0 0 0 0 16 77 1 0 0 0 0 11 75 1 0 0 0 0 11 76 1 0 0 0 0 37 86 1 1 0 0 0 10 74 1 6 0 0 0 55 93 1 6 0 0 0 9 73 1 6 0 0 0 36 85 1 1 0 0 0 42 87 1 0 0 0 0 44 88 1 0 0 0 0 46 89 1 0 0 0 0 4 70 1 0 0 0 0 4 71 1 0 0 0 0 60 94 1 0 0 0 0 67 98 1 0 0 0 0 62 95 1 0 0 0 0 64 96 1 0 0 0 0 66 97 1 0 0 0 0 51 92 1 0 0 0 0 3 69 1 0 0 0 0 26 81 1 0 0 0 0 28 82 1 0 0 0 0 30 83 1 0 0 0 0 32 84 1 0 0 0 0 20 79 1 0 0 0 0 22 80 1 0 0 0 0 18 78 1 0 0 0 0 M END > <DATABASE_ID> NP0039542 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)C([H])([H])[C@]1([H])C(=O)O[C@@]2([H])[C@@]3([H])O[C@@]([H])(OC(=O)C4=C([H])C(O[H])=C(O[H])C(O[H])=C4[H])[C@@]([H])(OC(=O)C4=C5C(OC(=O)[C@@]([H])(O[H])[C@@]15[H])=C(O[H])C(O[H])=C4[H])[C@]2([H])OC(=O)C1=C([H])C(O[H])=C(O[H])C(O[H])=C1C1=C(O[H])C(O[H])=C(O[H])C([H])=C1C(=O)OC3([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C41H30O27/c42-13-1-8(2-14(43)24(13)49)35(56)68-41-34-33-31(64-39(60)12(6-19(47)48)22-23-11(38(59)67-34)5-17(46)27(52)32(23)65-40(61)30(22)55)18(63-41)7-62-36(57)9-3-15(44)25(50)28(53)20(9)21-10(37(58)66-33)4-16(45)26(51)29(21)54/h1-5,12,18,22,30-31,33-34,41-46,49-55H,6-7H2,(H,47,48)/t12-,18-,22-,30-,31-,33+,34-,41-/m0/s1 > <INCHI_KEY> HGJXAVROWQLCTP-KGXYRCRISA-N > <FORMULA> C41H30O27 > <MOLECULAR_WEIGHT> 954.664 > <EXACT_MASS> 954.097445706 > <JCHEM_ACCEPTOR_COUNT> 21 > <JCHEM_ATOM_COUNT> 98 > <JCHEM_AVERAGE_POLARIZABILITY> 84.95582723779751 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 13 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-[(4S,5S,7S,25R,26S,29S,30S,31S)-13,14,15,18,19,20,31,35,36-nonahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.0^{4,25}.0^{7,26}.0^{11,16}.0^{17,22}.0^{34,38}]octatriaconta-1(38),11,13,15,17,19,21,34,36-nonaen-29-yl]acetic acid > <ALOGPS_LOGP> 2.77 > <JCHEM_LOGP> 2.2963629359999995 > <ALOGPS_LOGS> -2.34 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 8 > <JCHEM_PHYSIOLOGICAL_CHARGE> -2 > <JCHEM_PKA> 7.390042951961416 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.151402267892496 > <JCHEM_PKA_STRONGEST_BASIC> -4.7814753972840665 > <JCHEM_POLAR_SURFACE_AREA> 447.0900000000001 > <JCHEM_REFRACTIVITY> 210.05570000000003 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 4.40e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> [(4S,5S,7S,25R,26S,29S,30S,31S)-13,14,15,18,19,20,31,35,36-nonahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.0^{4,25}.0^{7,26}.0^{11,16}.0^{17,22}.0^{34,38}]octatriaconta-1(38),11,13,15,17,19,21,34,36-nonaen-29-yl]acetic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0039542 (chebulagic acid)RDKit 3D 98105 0 0 0 0 0 0 0 0999 V2000 -2.7134 -6.4579 -1.0668 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7109 -6.6653 -1.7269 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7326 -7.5147 -2.7692 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3455 -6.0806 -1.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3889 -4.8132 -0.6257 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6694 -3.8755 -1.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8707 -4.0882 -1.2048 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0837 -2.7240 -1.5932 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9351 -1.5558 -1.7112 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0449 -0.4602 -2.3406 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7860 0.7717 -2.9019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0963 0.3842 -3.3360 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0729 1.2879 -3.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9287 2.4788 -2.8775 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3371 0.5334 -2.9004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6812 -0.4215 -3.8807 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8386 -1.1696 -3.7253 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2279 -2.1100 -4.6351 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6492 -0.9694 -2.6176 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8013 -1.6911 -2.4591 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3121 -0.0255 -1.6511 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1647 0.1561 -0.5943 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1446 0.7460 -1.7549 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8189 1.7401 -0.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9105 1.4765 0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6083 2.4412 1.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2020 3.6888 1.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9046 4.6326 2.1940 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1037 3.9738 0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6884 5.2123 0.2072 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4277 3.0114 -0.7125 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3815 3.3863 -1.6299 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2412 0.1745 0.5277 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3957 -0.5511 1.4925 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3401 0.0033 -0.4709 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4419 -1.1175 -0.3204 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2525 -0.7389 0.5777 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5282 -1.9442 0.8238 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1013 -2.0646 2.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0292 -1.2599 2.9498 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9121 -3.3078 2.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1406 -3.1492 2.7955 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9547 -4.2461 3.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1433 -4.0700 3.6747 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5560 -5.5110 2.6357 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3823 -6.5666 2.9061 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3301 -5.6785 1.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4987 -4.5915 1.6822 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2087 -4.8950 0.9351 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3536 -6.2014 1.5103 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5991 -6.5048 0.8967 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6553 -7.3401 1.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3287 -8.4877 1.1153 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9645 -7.0091 1.7064 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6031 0.3375 -0.1384 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7802 0.6303 0.6262 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5710 1.4609 1.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5133 2.0069 1.9480 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8046 1.6001 2.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0505 1.1344 2.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1643 1.2866 2.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3766 0.8343 2.4216 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0524 1.8917 4.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1700 2.0244 4.8785 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8206 2.3546 4.5473 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7691 2.9386 5.7821 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6906 2.2160 3.7493 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0234 -0.0884 -1.4483 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6520 -7.8540 -2.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0380 -5.8200 -2.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3108 -6.8588 -1.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3512 -4.3162 -0.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7671 -1.8014 -2.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4607 -0.9260 -3.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8233 1.5813 -2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2373 1.1618 -3.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0396 -0.5640 -4.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5484 -2.1839 -5.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8229 -2.2982 -3.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8526 -0.5355 -0.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9127 2.2212 2.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4355 5.4135 1.9363 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2528 5.1832 -0.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8048 2.5750 -1.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9763 -1.9584 0.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6280 -0.3415 1.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4613 -2.1688 3.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5421 -4.9618 3.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9912 -7.3478 2.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5250 -4.1330 1.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5601 -6.0793 2.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8215 -7.4266 1.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0265 1.2600 -0.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1646 0.6579 1.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9911 1.0270 3.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8446 2.4618 5.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8435 3.1801 5.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7200 2.5680 4.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 39 40 2 0 68 55 1 0 49 5 1 0 55 37 1 0 5 4 1 0 38 37 1 0 5 6 1 0 6 8 1 0 10 11 1 0 6 7 2 0 55 56 1 0 36 35 1 0 59 60 2 0 8 9 1 0 60 61 1 0 11 12 1 0 61 63 2 0 17 16 1 0 63 65 1 0 47 45 2 0 65 67 2 0 67 59 1 0 23 21 2 0 59 57 1 0 57 56 1 0 45 43 1 0 57 58 2 0 21 19 1 0 61 62 1 0 43 42 2 0 63 64 1 0 19 17 2 0 65 66 1 0 42 41 1 0 52 53 2 0 41 48 2 0 50 51 1 0 47 48 1 0 5 72 1 1 15 13 1 0 4 2 1 0 16 15 2 0 2 3 1 0 13 14 2 0 2 1 2 0 49 90 1 1 13 12 1 0 50 91 1 1 15 23 1 0 35 33 1 0 47 54 1 0 33 34 2 0 48 49 1 0 33 25 1 0 49 50 1 0 25 26 2 0 50 52 1 0 26 27 1 0 52 54 1 0 27 29 2 0 37 36 1 0 29 31 1 0 43 44 1 0 31 24 2 0 24 25 1 0 36 9 1 0 27 28 1 0 45 46 1 0 29 30 1 0 9 10 1 0 31 32 1 0 41 39 1 0 19 20 1 0 39 38 1 0 21 22 1 0 10 68 1 0 17 18 1 0 23 24 1 0 16 77 1 0 11 75 1 0 11 76 1 0 37 86 1 1 10 74 1 6 55 93 1 6 9 73 1 6 36 85 1 1 42 87 1 0 44 88 1 0 46 89 1 0 4 70 1 0 4 71 1 0 60 94 1 0 67 98 1 0 62 95 1 0 64 96 1 0 66 97 1 0 51 92 1 0 3 69 1 0 26 81 1 0 28 82 1 0 30 83 1 0 32 84 1 0 20 79 1 0 22 80 1 0 18 78 1 0 M END PDB for NP0039542 (chebulagic acid)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 O UNK 0 -2.713 -6.458 -1.067 0.00 0.00 O+0 HETATM 2 C UNK 0 -1.711 -6.665 -1.727 0.00 0.00 C+0 HETATM 3 O UNK 0 -1.733 -7.515 -2.769 0.00 0.00 O+0 HETATM 4 C UNK 0 -0.346 -6.081 -1.497 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.389 -4.813 -0.626 0.00 0.00 C+0 HETATM 6 C UNK 0 0.669 -3.876 -1.179 0.00 0.00 C+0 HETATM 7 O UNK 0 1.871 -4.088 -1.205 0.00 0.00 O+0 HETATM 8 O UNK 0 0.084 -2.724 -1.593 0.00 0.00 O+0 HETATM 9 C UNK 0 0.935 -1.556 -1.711 0.00 0.00 C+0 HETATM 10 C UNK 0 0.045 -0.460 -2.341 0.00 0.00 C+0 HETATM 11 C UNK 0 0.786 0.772 -2.902 0.00 0.00 C+0 HETATM 12 O UNK 0 2.096 0.384 -3.336 0.00 0.00 O+0 HETATM 13 C UNK 0 3.073 1.288 -3.073 0.00 0.00 C+0 HETATM 14 O UNK 0 2.929 2.479 -2.878 0.00 0.00 O+0 HETATM 15 C UNK 0 4.337 0.533 -2.900 0.00 0.00 C+0 HETATM 16 C UNK 0 4.681 -0.422 -3.881 0.00 0.00 C+0 HETATM 17 C UNK 0 5.839 -1.170 -3.725 0.00 0.00 C+0 HETATM 18 O UNK 0 6.228 -2.110 -4.635 0.00 0.00 O+0 HETATM 19 C UNK 0 6.649 -0.969 -2.618 0.00 0.00 C+0 HETATM 20 O UNK 0 7.801 -1.691 -2.459 0.00 0.00 O+0 HETATM 21 C UNK 0 6.312 -0.026 -1.651 0.00 0.00 C+0 HETATM 22 O UNK 0 7.165 0.156 -0.594 0.00 0.00 O+0 HETATM 23 C UNK 0 5.145 0.746 -1.755 0.00 0.00 C+0 HETATM 24 C UNK 0 4.819 1.740 -0.707 0.00 0.00 C+0 HETATM 25 C UNK 0 3.910 1.476 0.349 0.00 0.00 C+0 HETATM 26 C UNK 0 3.608 2.441 1.328 0.00 0.00 C+0 HETATM 27 C UNK 0 4.202 3.689 1.256 0.00 0.00 C+0 HETATM 28 O UNK 0 3.905 4.633 2.194 0.00 0.00 O+0 HETATM 29 C UNK 0 5.104 3.974 0.244 0.00 0.00 C+0 HETATM 30 O UNK 0 5.688 5.212 0.207 0.00 0.00 O+0 HETATM 31 C UNK 0 5.428 3.011 -0.713 0.00 0.00 C+0 HETATM 32 O UNK 0 6.381 3.386 -1.630 0.00 0.00 O+0 HETATM 33 C UNK 0 3.241 0.175 0.528 0.00 0.00 C+0 HETATM 34 O UNK 0 3.396 -0.551 1.492 0.00 0.00 O+0 HETATM 35 O UNK 0 2.340 0.003 -0.471 0.00 0.00 O+0 HETATM 36 C UNK 0 1.442 -1.117 -0.320 0.00 0.00 C+0 HETATM 37 C UNK 0 0.253 -0.739 0.578 0.00 0.00 C+0 HETATM 38 O UNK 0 -0.528 -1.944 0.824 0.00 0.00 O+0 HETATM 39 C UNK 0 -1.101 -2.065 2.037 0.00 0.00 C+0 HETATM 40 O UNK 0 -1.029 -1.260 2.950 0.00 0.00 O+0 HETATM 41 C UNK 0 -1.912 -3.308 2.122 0.00 0.00 C+0 HETATM 42 C UNK 0 -3.141 -3.149 2.796 0.00 0.00 C+0 HETATM 43 C UNK 0 -3.955 -4.246 3.030 0.00 0.00 C+0 HETATM 44 O UNK 0 -5.143 -4.070 3.675 0.00 0.00 O+0 HETATM 45 C UNK 0 -3.556 -5.511 2.636 0.00 0.00 C+0 HETATM 46 O UNK 0 -4.382 -6.567 2.906 0.00 0.00 O+0 HETATM 47 C UNK 0 -2.330 -5.678 1.996 0.00 0.00 C+0 HETATM 48 C UNK 0 -1.499 -4.591 1.682 0.00 0.00 C+0 HETATM 49 C UNK 0 -0.209 -4.895 0.935 0.00 0.00 C+0 HETATM 50 C UNK 0 0.354 -6.201 1.510 0.00 0.00 C+0 HETATM 51 O UNK 0 1.599 -6.505 0.897 0.00 0.00 O+0 HETATM 52 C UNK 0 -0.655 -7.340 1.406 0.00 0.00 C+0 HETATM 53 O UNK 0 -0.329 -8.488 1.115 0.00 0.00 O+0 HETATM 54 O UNK 0 -1.964 -7.009 1.706 0.00 0.00 O+0 HETATM 55 C UNK 0 -0.603 0.338 -0.138 0.00 0.00 C+0 HETATM 56 O UNK 0 -1.780 0.630 0.626 0.00 0.00 O+0 HETATM 57 C UNK 0 -1.571 1.461 1.675 0.00 0.00 C+0 HETATM 58 O UNK 0 -0.513 2.007 1.948 0.00 0.00 O+0 HETATM 59 C UNK 0 -2.805 1.600 2.490 0.00 0.00 C+0 HETATM 60 C UNK 0 -4.051 1.134 2.040 0.00 0.00 C+0 HETATM 61 C UNK 0 -5.164 1.287 2.855 0.00 0.00 C+0 HETATM 62 O UNK 0 -6.377 0.834 2.422 0.00 0.00 O+0 HETATM 63 C UNK 0 -5.052 1.892 4.100 0.00 0.00 C+0 HETATM 64 O UNK 0 -6.170 2.024 4.878 0.00 0.00 O+0 HETATM 65 C UNK 0 -3.821 2.355 4.547 0.00 0.00 C+0 HETATM 66 O UNK 0 -3.769 2.939 5.782 0.00 0.00 O+0 HETATM 67 C UNK 0 -2.691 2.216 3.749 0.00 0.00 C+0 HETATM 68 O UNK 0 -1.023 -0.088 -1.448 0.00 0.00 O+0 HETATM 69 H UNK 0 -2.652 -7.854 -2.801 0.00 0.00 H+0 HETATM 70 H UNK 0 0.038 -5.820 -2.494 0.00 0.00 H+0 HETATM 71 H UNK 0 0.311 -6.859 -1.108 0.00 0.00 H+0 HETATM 72 H UNK 0 -1.351 -4.316 -0.820 0.00 0.00 H+0 HETATM 73 H UNK 0 1.767 -1.801 -2.381 0.00 0.00 H+0 HETATM 74 H UNK 0 -0.461 -0.926 -3.197 0.00 0.00 H+0 HETATM 75 H UNK 0 0.823 1.581 -2.167 0.00 0.00 H+0 HETATM 76 H UNK 0 0.237 1.162 -3.767 0.00 0.00 H+0 HETATM 77 H UNK 0 4.040 -0.564 -4.746 0.00 0.00 H+0 HETATM 78 H UNK 0 5.548 -2.184 -5.329 0.00 0.00 H+0 HETATM 79 H UNK 0 7.823 -2.298 -3.228 0.00 0.00 H+0 HETATM 80 H UNK 0 7.853 -0.536 -0.693 0.00 0.00 H+0 HETATM 81 H UNK 0 2.913 2.221 2.135 0.00 0.00 H+0 HETATM 82 H UNK 0 4.436 5.414 1.936 0.00 0.00 H+0 HETATM 83 H UNK 0 6.253 5.183 -0.593 0.00 0.00 H+0 HETATM 84 H UNK 0 6.805 2.575 -1.964 0.00 0.00 H+0 HETATM 85 H UNK 0 1.976 -1.958 0.137 0.00 0.00 H+0 HETATM 86 H UNK 0 0.628 -0.342 1.527 0.00 0.00 H+0 HETATM 87 H UNK 0 -3.461 -2.169 3.145 0.00 0.00 H+0 HETATM 88 H UNK 0 -5.542 -4.962 3.727 0.00 0.00 H+0 HETATM 89 H UNK 0 -3.991 -7.348 2.469 0.00 0.00 H+0 HETATM 90 H UNK 0 0.525 -4.133 1.231 0.00 0.00 H+0 HETATM 91 H UNK 0 0.560 -6.079 2.582 0.00 0.00 H+0 HETATM 92 H UNK 0 1.821 -7.427 1.135 0.00 0.00 H+0 HETATM 93 H UNK 0 -0.027 1.260 -0.267 0.00 0.00 H+0 HETATM 94 H UNK 0 -4.165 0.658 1.071 0.00 0.00 H+0 HETATM 95 H UNK 0 -6.991 1.027 3.159 0.00 0.00 H+0 HETATM 96 H UNK 0 -5.845 2.462 5.692 0.00 0.00 H+0 HETATM 97 H UNK 0 -2.844 3.180 5.967 0.00 0.00 H+0 HETATM 98 H UNK 0 -1.720 2.568 4.089 0.00 0.00 H+0 CONECT 1 2 CONECT 2 4 3 1 CONECT 3 2 69 CONECT 4 5 2 70 71 CONECT 5 49 4 6 72 CONECT 6 5 8 7 CONECT 7 6 CONECT 8 6 9 CONECT 9 8 36 10 73 CONECT 10 11 9 68 74 CONECT 11 10 12 75 76 CONECT 12 11 13 CONECT 13 15 14 12 CONECT 14 13 CONECT 15 13 16 23 CONECT 16 17 15 77 CONECT 17 16 19 18 CONECT 18 17 78 CONECT 19 21 17 20 CONECT 20 19 79 CONECT 21 23 19 22 CONECT 22 21 80 CONECT 23 21 15 24 CONECT 24 31 25 23 CONECT 25 33 26 24 CONECT 26 25 27 81 CONECT 27 26 29 28 CONECT 28 27 82 CONECT 29 27 31 30 CONECT 30 29 83 CONECT 31 29 24 32 CONECT 32 31 84 CONECT 33 35 34 25 CONECT 34 33 CONECT 35 36 33 CONECT 36 35 37 9 85 CONECT 37 55 38 36 86 CONECT 38 37 39 CONECT 39 40 41 38 CONECT 40 39 CONECT 41 42 48 39 CONECT 42 43 41 87 CONECT 43 45 42 44 CONECT 44 43 88 CONECT 45 47 43 46 CONECT 46 45 89 CONECT 47 45 48 54 CONECT 48 41 47 49 CONECT 49 5 90 48 50 CONECT 50 51 91 49 52 CONECT 51 50 92 CONECT 52 53 50 54 CONECT 53 52 CONECT 54 47 52 CONECT 55 68 37 56 93 CONECT 56 55 57 CONECT 57 59 56 58 CONECT 58 57 CONECT 59 60 67 57 CONECT 60 59 61 94 CONECT 61 60 63 62 CONECT 62 61 95 CONECT 63 61 65 64 CONECT 64 63 96 CONECT 65 63 67 66 CONECT 66 65 97 CONECT 67 65 59 98 CONECT 68 55 10 CONECT 69 3 CONECT 70 4 CONECT 71 4 CONECT 72 5 CONECT 73 9 CONECT 74 10 CONECT 75 11 CONECT 76 11 CONECT 77 16 CONECT 78 18 CONECT 79 20 CONECT 80 22 CONECT 81 26 CONECT 82 28 CONECT 83 30 CONECT 84 32 CONECT 85 36 CONECT 86 37 CONECT 87 42 CONECT 88 44 CONECT 89 46 CONECT 90 49 CONECT 91 50 CONECT 92 51 CONECT 93 55 CONECT 94 60 CONECT 95 62 CONECT 96 64 CONECT 97 66 CONECT 98 67 MASTER 0 0 0 0 0 0 0 0 98 0 210 0 END SMILES for NP0039542 (chebulagic acid)[H]OC(=O)C([H])([H])[C@]1([H])C(=O)O[C@@]2([H])[C@@]3([H])O[C@@]([H])(OC(=O)C4=C([H])C(O[H])=C(O[H])C(O[H])=C4[H])[C@@]([H])(OC(=O)C4=C5C(OC(=O)[C@@]([H])(O[H])[C@@]15[H])=C(O[H])C(O[H])=C4[H])[C@]2([H])OC(=O)C1=C([H])C(O[H])=C(O[H])C(O[H])=C1C1=C(O[H])C(O[H])=C(O[H])C([H])=C1C(=O)OC3([H])[H] INCHI for NP0039542 (chebulagic acid)InChI=1S/C41H30O27/c42-13-1-8(2-14(43)24(13)49)35(56)68-41-34-33-31(64-39(60)12(6-19(47)48)22-23-11(38(59)67-34)5-17(46)27(52)32(23)65-40(61)30(22)55)18(63-41)7-62-36(57)9-3-15(44)25(50)28(53)20(9)21-10(37(58)66-33)4-16(45)26(51)29(21)54/h1-5,12,18,22,30-31,33-34,41-46,49-55H,6-7H2,(H,47,48)/t12-,18-,22-,30-,31-,33+,34-,41-/m0/s1 3D Structure for NP0039542 (chebulagic acid) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C41H30O27 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 954.6640 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 954.09745 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 2-[(4S,5S,7S,25R,26S,29S,30S,31S)-13,14,15,18,19,20,31,35,36-nonahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.0^{4,25}.0^{7,26}.0^{11,16}.0^{17,22}.0^{34,38}]octatriaconta-1(38),11,13,15,17,19,21,34,36-nonaen-29-yl]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | [(4S,5S,7S,25R,26S,29S,30S,31S)-13,14,15,18,19,20,31,35,36-nonahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.0^{4,25}.0^{7,26}.0^{11,16}.0^{17,22}.0^{34,38}]octatriaconta-1(38),11,13,15,17,19,21,34,36-nonaen-29-yl]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC(=O)C([H])([H])[C@]1([H])C(=O)O[C@@]2([H])[C@@]3([H])O[C@@]([H])(OC(=O)C4=C([H])C(O[H])=C(O[H])C(O[H])=C4[H])[C@@]([H])(OC(=O)C4=C5C(OC(=O)[C@@]([H])(O[H])[C@@]15[H])=C(O[H])C(O[H])=C4[H])[C@]2([H])OC(=O)C1=C([H])C(O[H])=C(O[H])C(O[H])=C1C1=C(O[H])C(O[H])=C(O[H])C([H])=C1C(=O)OC3([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C41H30O27/c42-13-1-8(2-14(43)24(13)49)35(56)68-41-34-33-31(64-39(60)12(6-19(47)48)22-23-11(38(59)67-34)5-17(46)27(52)32(23)65-40(61)30(22)55)18(63-41)7-62-36(57)9-3-15(44)25(50)28(53)20(9)21-10(37(58)66-33)4-16(45)26(51)29(21)54/h1-5,12,18,22,30-31,33-34,41-46,49-55H,6-7H2,(H,47,48)/t12-,18-,22-,30-,31-,33+,34-,41-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | HGJXAVROWQLCTP-KGXYRCRISA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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