You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on NP-MRD.
Showing NP-Card for 3beta-O-acetyl-16beta-hydroxy-olean-12-ene (NP0039038)
Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-20 21:34:46 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:12:09 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0039038 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 3beta-O-acetyl-16beta-hydroxy-olean-12-ene | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 3beta-O-acetyl-16beta-hydroxy-olean-12-ene is found in Camellia japonica. It was first documented in 2010 (Thao, N.T.P. et al.). | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0039038 (3beta-O-acetyl-16beta-hydroxy-olean-12-ene)Mrv1652306202123343D 87 91 0 0 0 0 999 V2000 3.4108 -0.7922 -8.5682 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8580 -1.1444 -7.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4337 -2.2497 -6.9172 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9040 -0.0565 -6.4053 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3997 -0.2328 -5.0636 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5162 -0.8114 -4.1903 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0871 -0.9495 -2.7280 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5777 0.3790 -2.0830 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8209 1.2989 -1.9546 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4499 0.9543 -3.0165 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7405 2.1643 -2.3824 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1982 1.8789 -0.9701 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2584 1.3667 0.0538 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2459 2.5419 0.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9700 0.1193 -0.6150 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0110 -1.1034 -0.6456 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1751 -1.3291 0.5602 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0019 -0.4496 1.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6550 -0.8541 2.8838 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5030 -2.1486 2.8862 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1669 -2.4440 4.2545 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7939 -3.8515 4.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2999 -1.4385 4.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1134 -2.4042 5.3827 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2382 -1.1471 5.3655 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4392 -0.8802 3.9944 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5033 -1.9856 3.7497 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1337 0.5124 4.0299 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2254 0.4973 4.9541 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6495 0.9911 2.6552 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5904 0.9681 1.5020 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5283 2.0034 1.8329 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8416 1.1288 -4.5350 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8265 2.2847 -4.8075 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5697 1.4534 -5.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3650 -1.6696 -9.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8137 0.0058 -9.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4549 -0.4843 -8.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5661 -0.9497 -5.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7933 -1.8042 -4.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4304 -0.2193 -4.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3003 -1.7107 -2.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9185 -1.3573 -2.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5969 1.0847 -2.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3198 1.1618 -0.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5843 2.3557 -2.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6698 0.1812 -3.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1222 2.4541 -2.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3956 3.0390 -2.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2546 2.8124 -0.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6214 1.1547 -1.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5071 3.1085 -0.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8150 3.2936 0.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1771 2.1899 0.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8071 -0.1668 0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3286 -1.0759 -1.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6201 -2.0090 -0.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2375 -2.3322 0.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3717 -0.0627 3.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8823 -3.0087 2.6076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2806 -2.0733 2.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2740 -4.1033 5.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5538 -3.9198 3.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0370 -4.6177 4.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0501 -1.4537 3.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9386 -0.4105 4.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8122 -1.6846 5.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6081 -2.4769 6.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4654 -3.2869 5.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8556 -0.2842 5.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5211 -1.2380 6.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0600 -2.9808 3.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0823 -1.8105 2.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2179 -2.0357 4.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4269 1.2537 4.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6154 1.3878 4.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0326 2.0077 2.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5279 0.3955 2.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8855 1.9484 2.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1842 3.0338 1.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4076 1.8568 1.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5002 3.2151 -4.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8405 2.0681 -4.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9034 2.4928 -5.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7772 1.4288 -6.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1824 2.4533 -5.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2290 0.7293 -5.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 33 10 1 0 0 0 0 21 22 1 6 0 0 0 8 7 1 0 0 0 0 8 10 1 0 0 0 0 5 4 1 0 0 0 0 15 16 1 0 0 0 0 13 31 1 0 0 0 0 26 27 1 6 0 0 0 33 34 1 1 0 0 0 18 17 2 0 0 0 0 18 31 1 0 0 0 0 17 16 1 0 0 0 0 6 5 1 0 0 0 0 6 7 1 0 0 0 0 18 19 1 0 0 0 0 31 30 1 0 0 0 0 30 28 1 0 0 0 0 31 32 1 1 0 0 0 28 26 1 0 0 0 0 19 26 1 0 0 0 0 5 33 1 0 0 0 0 21 23 1 0 0 0 0 8 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 4 2 1 0 0 0 0 15 13 1 0 0 0 0 2 1 1 0 0 0 0 19 20 1 0 0 0 0 2 3 2 0 0 0 0 26 25 1 0 0 0 0 28 29 1 0 0 0 0 25 24 1 0 0 0 0 13 14 1 1 0 0 0 24 21 1 0 0 0 0 33 35 1 0 0 0 0 21 20 1 0 0 0 0 8 9 1 1 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 5 39 1 6 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 10 47 1 6 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 15 55 1 1 0 0 0 17 58 1 0 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 34 82 1 0 0 0 0 34 83 1 0 0 0 0 34 84 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 28 75 1 1 0 0 0 19 59 1 1 0 0 0 25 70 1 0 0 0 0 25 71 1 0 0 0 0 24 68 1 0 0 0 0 24 69 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 27 72 1 0 0 0 0 27 73 1 0 0 0 0 27 74 1 0 0 0 0 32 79 1 0 0 0 0 32 80 1 0 0 0 0 32 81 1 0 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 23 67 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 29 76 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 35 85 1 0 0 0 0 35 86 1 0 0 0 0 35 87 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 M END 3D MOL for NP0039038 (3beta-O-acetyl-16beta-hydroxy-olean-12-ene)RDKit 3D 87 91 0 0 0 0 0 0 0 0999 V2000 3.4108 -0.7922 -8.5682 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8580 -1.1444 -7.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4337 -2.2497 -6.9172 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9040 -0.0565 -6.4053 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3997 -0.2328 -5.0636 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5162 -0.8114 -4.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0871 -0.9495 -2.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5777 0.3790 -2.0830 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8209 1.2989 -1.9546 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4499 0.9543 -3.0165 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7405 2.1643 -2.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1982 1.8789 -0.9701 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2584 1.3667 0.0538 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2459 2.5419 0.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9700 0.1193 -0.6150 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0110 -1.1034 -0.6456 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1751 -1.3291 0.5602 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0019 -0.4496 1.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6550 -0.8541 2.8838 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5030 -2.1486 2.8862 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1669 -2.4440 4.2545 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7939 -3.8515 4.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2999 -1.4385 4.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1134 -2.4042 5.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 -1.1471 5.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4392 -0.8802 3.9944 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5033 -1.9856 3.7497 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1337 0.5124 4.0299 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2254 0.4973 4.9541 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6495 0.9911 2.6552 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5904 0.9681 1.5020 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5283 2.0034 1.8329 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8416 1.1288 -4.5350 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8265 2.2847 -4.8075 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5697 1.4534 -5.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3650 -1.6696 -9.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8137 0.0058 -9.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4549 -0.4843 -8.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5661 -0.9497 -5.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7933 -1.8042 -4.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4304 -0.2193 -4.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3003 -1.7107 -2.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9185 -1.3573 -2.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5969 1.0847 -2.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3198 1.1618 -0.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5843 2.3557 -2.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6698 0.1812 -3.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1222 2.4541 -2.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3956 3.0390 -2.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2546 2.8124 -0.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6214 1.1547 -1.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5071 3.1085 -0.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8150 3.2936 0.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1771 2.1899 0.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8071 -0.1668 0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3286 -1.0759 -1.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6201 -2.0090 -0.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2375 -2.3322 0.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3717 -0.0627 3.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8823 -3.0087 2.6076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2806 -2.0733 2.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2740 -4.1033 5.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5538 -3.9198 3.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0370 -4.6177 4.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0501 -1.4537 3.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9386 -0.4105 4.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8122 -1.6846 5.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6081 -2.4769 6.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4654 -3.2869 5.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8556 -0.2842 5.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5211 -1.2380 6.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0600 -2.9808 3.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0823 -1.8105 2.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2179 -2.0357 4.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4269 1.2537 4.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6154 1.3878 4.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0326 2.0077 2.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5279 0.3955 2.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8855 1.9484 2.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1842 3.0338 1.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4076 1.8568 1.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5002 3.2151 -4.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8405 2.0681 -4.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9034 2.4928 -5.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7772 1.4288 -6.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1824 2.4533 -5.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2290 0.7293 -5.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 33 10 1 0 21 22 1 6 8 7 1 0 8 10 1 0 5 4 1 0 15 16 1 0 13 31 1 0 26 27 1 6 33 34 1 1 18 17 2 0 18 31 1 0 17 16 1 0 6 5 1 0 6 7 1 0 18 19 1 0 31 30 1 0 30 28 1 0 31 32 1 1 28 26 1 0 19 26 1 0 5 33 1 0 21 23 1 0 8 15 1 0 10 11 1 0 11 12 1 0 12 13 1 0 4 2 1 0 15 13 1 0 2 1 1 0 19 20 1 0 2 3 2 0 26 25 1 0 28 29 1 0 25 24 1 0 13 14 1 1 24 21 1 0 33 35 1 0 21 20 1 0 8 9 1 1 6 40 1 0 6 41 1 0 5 39 1 6 7 42 1 0 7 43 1 0 10 47 1 6 12 50 1 0 12 51 1 0 15 55 1 1 17 58 1 0 16 56 1 0 16 57 1 0 34 82 1 0 34 83 1 0 34 84 1 0 30 77 1 0 30 78 1 0 28 75 1 1 19 59 1 1 25 70 1 0 25 71 1 0 24 68 1 0 24 69 1 0 20 60 1 0 20 61 1 0 22 62 1 0 22 63 1 0 22 64 1 0 27 72 1 0 27 73 1 0 27 74 1 0 32 79 1 0 32 80 1 0 32 81 1 0 23 65 1 0 23 66 1 0 23 67 1 0 11 48 1 0 11 49 1 0 1 36 1 0 1 37 1 0 1 38 1 0 29 76 1 0 14 52 1 0 14 53 1 0 14 54 1 0 35 85 1 0 35 86 1 0 35 87 1 0 9 44 1 0 9 45 1 0 9 46 1 0 M END 3D SDF for NP0039038 (3beta-O-acetyl-16beta-hydroxy-olean-12-ene)Mrv1652306202123343D 87 91 0 0 0 0 999 V2000 3.4108 -0.7922 -8.5682 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8580 -1.1444 -7.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4337 -2.2497 -6.9172 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9040 -0.0565 -6.4053 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3997 -0.2328 -5.0636 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5162 -0.8114 -4.1903 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0871 -0.9495 -2.7280 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5777 0.3790 -2.0830 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8209 1.2989 -1.9546 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4499 0.9543 -3.0165 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7405 2.1643 -2.3824 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1982 1.8789 -0.9701 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2584 1.3667 0.0538 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2459 2.5419 0.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9700 0.1193 -0.6150 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0110 -1.1034 -0.6456 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1751 -1.3291 0.5602 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0019 -0.4496 1.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6550 -0.8541 2.8838 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5030 -2.1486 2.8862 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1669 -2.4440 4.2545 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7939 -3.8515 4.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2999 -1.4385 4.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1134 -2.4042 5.3827 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2382 -1.1471 5.3655 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4392 -0.8802 3.9944 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5033 -1.9856 3.7497 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1337 0.5124 4.0299 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2254 0.4973 4.9541 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6495 0.9911 2.6552 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5904 0.9681 1.5020 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5283 2.0034 1.8329 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8416 1.1288 -4.5350 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8265 2.2847 -4.8075 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5697 1.4534 -5.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3650 -1.6696 -9.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8137 0.0058 -9.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4549 -0.4843 -8.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5661 -0.9497 -5.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7933 -1.8042 -4.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4304 -0.2193 -4.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3003 -1.7107 -2.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9185 -1.3573 -2.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5969 1.0847 -2.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3198 1.1618 -0.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5843 2.3557 -2.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6698 0.1812 -3.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1222 2.4541 -2.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3956 3.0390 -2.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2546 2.8124 -0.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6214 1.1547 -1.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5071 3.1085 -0.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8150 3.2936 0.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1771 2.1899 0.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8071 -0.1668 0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3286 -1.0759 -1.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6201 -2.0090 -0.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2375 -2.3322 0.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3717 -0.0627 3.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8823 -3.0087 2.6076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2806 -2.0733 2.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2740 -4.1033 5.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5538 -3.9198 3.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0370 -4.6177 4.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0501 -1.4537 3.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9386 -0.4105 4.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8122 -1.6846 5.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6081 -2.4769 6.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4654 -3.2869 5.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8556 -0.2842 5.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5211 -1.2380 6.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0600 -2.9808 3.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0823 -1.8105 2.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2179 -2.0357 4.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4269 1.2537 4.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6154 1.3878 4.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0326 2.0077 2.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5279 0.3955 2.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8855 1.9484 2.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1842 3.0338 1.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4076 1.8568 1.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5002 3.2151 -4.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8405 2.0681 -4.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9034 2.4928 -5.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7772 1.4288 -6.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1824 2.4533 -5.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2290 0.7293 -5.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 33 10 1 0 0 0 0 21 22 1 6 0 0 0 8 7 1 0 0 0 0 8 10 1 0 0 0 0 5 4 1 0 0 0 0 15 16 1 0 0 0 0 13 31 1 0 0 0 0 26 27 1 6 0 0 0 33 34 1 1 0 0 0 18 17 2 0 0 0 0 18 31 1 0 0 0 0 17 16 1 0 0 0 0 6 5 1 0 0 0 0 6 7 1 0 0 0 0 18 19 1 0 0 0 0 31 30 1 0 0 0 0 30 28 1 0 0 0 0 31 32 1 1 0 0 0 28 26 1 0 0 0 0 19 26 1 0 0 0 0 5 33 1 0 0 0 0 21 23 1 0 0 0 0 8 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 4 2 1 0 0 0 0 15 13 1 0 0 0 0 2 1 1 0 0 0 0 19 20 1 0 0 0 0 2 3 2 0 0 0 0 26 25 1 0 0 0 0 28 29 1 0 0 0 0 25 24 1 0 0 0 0 13 14 1 1 0 0 0 24 21 1 0 0 0 0 33 35 1 0 0 0 0 21 20 1 0 0 0 0 8 9 1 1 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 5 39 1 6 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 10 47 1 6 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 15 55 1 1 0 0 0 17 58 1 0 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 34 82 1 0 0 0 0 34 83 1 0 0 0 0 34 84 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 28 75 1 1 0 0 0 19 59 1 1 0 0 0 25 70 1 0 0 0 0 25 71 1 0 0 0 0 24 68 1 0 0 0 0 24 69 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 27 72 1 0 0 0 0 27 73 1 0 0 0 0 27 74 1 0 0 0 0 32 79 1 0 0 0 0 32 80 1 0 0 0 0 32 81 1 0 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 23 67 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 29 76 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 35 85 1 0 0 0 0 35 86 1 0 0 0 0 35 87 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 M END > <DATABASE_ID> NP0039038 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]1([H])C([H])([H])[C@@]2(C(=C([H])C([H])([H])[C@@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]23C([H])([H])[H])[C@@]2([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C32H52O3/c1-20(33)35-26-13-14-30(7)23(28(26,4)5)12-15-31(8)24(30)11-10-21-22-18-27(2,3)16-17-29(22,6)25(34)19-32(21,31)9/h10,22-26,34H,11-19H2,1-9H3/t22-,23+,24+,25+,26+,29+,30+,31-,32-/m1/s1 > <INCHI_KEY> RXPVAIYVXWQKPL-KQSVZBRKSA-N > <FORMULA> C32H52O3 > <MOLECULAR_WEIGHT> 484.765 > <EXACT_MASS> 484.391645534 > <JCHEM_ACCEPTOR_COUNT> 2 > <JCHEM_ATOM_COUNT> 87 > <JCHEM_AVERAGE_POLARIZABILITY> 59.32947791448895 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (3S,4aR,6aR,6bS,8S,8aS,12aR,14aS,14bR)-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl acetate > <ALOGPS_LOGP> 7.21 > <JCHEM_LOGP> 6.613455177666667 > <ALOGPS_LOGS> -6.47 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_BASIC> -0.36499872862192817 > <JCHEM_POLAR_SURFACE_AREA> 46.53 > <JCHEM_REFRACTIVITY> 142.57430000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 2 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.65e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> (3S,4aR,6aR,6bS,8S,8aS,12aR,14aS,14bR)-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl acetate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0039038 (3beta-O-acetyl-16beta-hydroxy-olean-12-ene)RDKit 3D 87 91 0 0 0 0 0 0 0 0999 V2000 3.4108 -0.7922 -8.5682 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8580 -1.1444 -7.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4337 -2.2497 -6.9172 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9040 -0.0565 -6.4053 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3997 -0.2328 -5.0636 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5162 -0.8114 -4.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0871 -0.9495 -2.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5777 0.3790 -2.0830 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8209 1.2989 -1.9546 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4499 0.9543 -3.0165 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7405 2.1643 -2.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1982 1.8789 -0.9701 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2584 1.3667 0.0538 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2459 2.5419 0.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9700 0.1193 -0.6150 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0110 -1.1034 -0.6456 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1751 -1.3291 0.5602 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0019 -0.4496 1.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6550 -0.8541 2.8838 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5030 -2.1486 2.8862 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1669 -2.4440 4.2545 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7939 -3.8515 4.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2999 -1.4385 4.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1134 -2.4042 5.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 -1.1471 5.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4392 -0.8802 3.9944 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5033 -1.9856 3.7497 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1337 0.5124 4.0299 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2254 0.4973 4.9541 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6495 0.9911 2.6552 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5904 0.9681 1.5020 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5283 2.0034 1.8329 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8416 1.1288 -4.5350 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8265 2.2847 -4.8075 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5697 1.4534 -5.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3650 -1.6696 -9.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8137 0.0058 -9.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4549 -0.4843 -8.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5661 -0.9497 -5.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7933 -1.8042 -4.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4304 -0.2193 -4.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3003 -1.7107 -2.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9185 -1.3573 -2.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5969 1.0847 -2.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3198 1.1618 -0.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5843 2.3557 -2.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6698 0.1812 -3.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1222 2.4541 -2.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3956 3.0390 -2.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2546 2.8124 -0.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6214 1.1547 -1.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5071 3.1085 -0.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8150 3.2936 0.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1771 2.1899 0.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8071 -0.1668 0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3286 -1.0759 -1.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6201 -2.0090 -0.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2375 -2.3322 0.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3717 -0.0627 3.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8823 -3.0087 2.6076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2806 -2.0733 2.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2740 -4.1033 5.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5538 -3.9198 3.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0370 -4.6177 4.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0501 -1.4537 3.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9386 -0.4105 4.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8122 -1.6846 5.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6081 -2.4769 6.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4654 -3.2869 5.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8556 -0.2842 5.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5211 -1.2380 6.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0600 -2.9808 3.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0823 -1.8105 2.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2179 -2.0357 4.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4269 1.2537 4.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6154 1.3878 4.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0326 2.0077 2.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5279 0.3955 2.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8855 1.9484 2.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1842 3.0338 1.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4076 1.8568 1.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5002 3.2151 -4.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8405 2.0681 -4.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9034 2.4928 -5.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7772 1.4288 -6.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1824 2.4533 -5.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2290 0.7293 -5.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 33 10 1 0 21 22 1 6 8 7 1 0 8 10 1 0 5 4 1 0 15 16 1 0 13 31 1 0 26 27 1 6 33 34 1 1 18 17 2 0 18 31 1 0 17 16 1 0 6 5 1 0 6 7 1 0 18 19 1 0 31 30 1 0 30 28 1 0 31 32 1 1 28 26 1 0 19 26 1 0 5 33 1 0 21 23 1 0 8 15 1 0 10 11 1 0 11 12 1 0 12 13 1 0 4 2 1 0 15 13 1 0 2 1 1 0 19 20 1 0 2 3 2 0 26 25 1 0 28 29 1 0 25 24 1 0 13 14 1 1 24 21 1 0 33 35 1 0 21 20 1 0 8 9 1 1 6 40 1 0 6 41 1 0 5 39 1 6 7 42 1 0 7 43 1 0 10 47 1 6 12 50 1 0 12 51 1 0 15 55 1 1 17 58 1 0 16 56 1 0 16 57 1 0 34 82 1 0 34 83 1 0 34 84 1 0 30 77 1 0 30 78 1 0 28 75 1 1 19 59 1 1 25 70 1 0 25 71 1 0 24 68 1 0 24 69 1 0 20 60 1 0 20 61 1 0 22 62 1 0 22 63 1 0 22 64 1 0 27 72 1 0 27 73 1 0 27 74 1 0 32 79 1 0 32 80 1 0 32 81 1 0 23 65 1 0 23 66 1 0 23 67 1 0 11 48 1 0 11 49 1 0 1 36 1 0 1 37 1 0 1 38 1 0 29 76 1 0 14 52 1 0 14 53 1 0 14 54 1 0 35 85 1 0 35 86 1 0 35 87 1 0 9 44 1 0 9 45 1 0 9 46 1 0 M END PDB for NP0039038 (3beta-O-acetyl-16beta-hydroxy-olean-12-ene)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 C UNK 0 3.411 -0.792 -8.568 0.00 0.00 C+0 HETATM 2 C UNK 0 2.858 -1.144 -7.221 0.00 0.00 C+0 HETATM 3 O UNK 0 2.434 -2.250 -6.917 0.00 0.00 O+0 HETATM 4 O UNK 0 2.904 -0.057 -6.405 0.00 0.00 O+0 HETATM 5 C UNK 0 2.400 -0.233 -5.064 0.00 0.00 C+0 HETATM 6 C UNK 0 3.516 -0.811 -4.190 0.00 0.00 C+0 HETATM 7 C UNK 0 3.087 -0.950 -2.728 0.00 0.00 C+0 HETATM 8 C UNK 0 2.578 0.379 -2.083 0.00 0.00 C+0 HETATM 9 C UNK 0 3.821 1.299 -1.955 0.00 0.00 C+0 HETATM 10 C UNK 0 1.450 0.954 -3.017 0.00 0.00 C+0 HETATM 11 C UNK 0 0.741 2.164 -2.382 0.00 0.00 C+0 HETATM 12 C UNK 0 0.198 1.879 -0.970 0.00 0.00 C+0 HETATM 13 C UNK 0 1.258 1.367 0.054 0.00 0.00 C+0 HETATM 14 C UNK 0 2.246 2.542 0.317 0.00 0.00 C+0 HETATM 15 C UNK 0 1.970 0.119 -0.615 0.00 0.00 C+0 HETATM 16 C UNK 0 1.011 -1.103 -0.646 0.00 0.00 C+0 HETATM 17 C UNK 0 0.175 -1.329 0.560 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.002 -0.450 1.554 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.655 -0.854 2.884 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.503 -2.149 2.886 0.00 0.00 C+0 HETATM 21 C UNK 0 -2.167 -2.444 4.255 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.794 -3.852 4.207 0.00 0.00 C+0 HETATM 23 C UNK 0 -3.300 -1.438 4.543 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.113 -2.404 5.383 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.238 -1.147 5.365 0.00 0.00 C+0 HETATM 26 C UNK 0 0.439 -0.880 3.994 0.00 0.00 C+0 HETATM 27 C UNK 0 1.503 -1.986 3.750 0.00 0.00 C+0 HETATM 28 C UNK 0 1.134 0.512 4.030 0.00 0.00 C+0 HETATM 29 O UNK 0 2.225 0.497 4.954 0.00 0.00 O+0 HETATM 30 C UNK 0 1.650 0.991 2.655 0.00 0.00 C+0 HETATM 31 C UNK 0 0.590 0.968 1.502 0.00 0.00 C+0 HETATM 32 C UNK 0 -0.528 2.003 1.833 0.00 0.00 C+0 HETATM 33 C UNK 0 1.842 1.129 -4.535 0.00 0.00 C+0 HETATM 34 C UNK 0 2.826 2.285 -4.808 0.00 0.00 C+0 HETATM 35 C UNK 0 0.570 1.453 -5.369 0.00 0.00 C+0 HETATM 36 H UNK 0 3.365 -1.670 -9.220 0.00 0.00 H+0 HETATM 37 H UNK 0 2.814 0.006 -9.017 0.00 0.00 H+0 HETATM 38 H UNK 0 4.455 -0.484 -8.471 0.00 0.00 H+0 HETATM 39 H UNK 0 1.566 -0.950 -5.079 0.00 0.00 H+0 HETATM 40 H UNK 0 3.793 -1.804 -4.567 0.00 0.00 H+0 HETATM 41 H UNK 0 4.430 -0.219 -4.297 0.00 0.00 H+0 HETATM 42 H UNK 0 2.300 -1.711 -2.723 0.00 0.00 H+0 HETATM 43 H UNK 0 3.918 -1.357 -2.139 0.00 0.00 H+0 HETATM 44 H UNK 0 4.597 1.085 -2.693 0.00 0.00 H+0 HETATM 45 H UNK 0 4.320 1.162 -0.989 0.00 0.00 H+0 HETATM 46 H UNK 0 3.584 2.356 -2.077 0.00 0.00 H+0 HETATM 47 H UNK 0 0.670 0.181 -3.054 0.00 0.00 H+0 HETATM 48 H UNK 0 -0.122 2.454 -2.992 0.00 0.00 H+0 HETATM 49 H UNK 0 1.396 3.039 -2.369 0.00 0.00 H+0 HETATM 50 H UNK 0 -0.255 2.812 -0.615 0.00 0.00 H+0 HETATM 51 H UNK 0 -0.621 1.155 -1.054 0.00 0.00 H+0 HETATM 52 H UNK 0 2.507 3.108 -0.574 0.00 0.00 H+0 HETATM 53 H UNK 0 1.815 3.294 0.985 0.00 0.00 H+0 HETATM 54 H UNK 0 3.177 2.190 0.772 0.00 0.00 H+0 HETATM 55 H UNK 0 2.807 -0.167 0.039 0.00 0.00 H+0 HETATM 56 H UNK 0 0.329 -1.076 -1.499 0.00 0.00 H+0 HETATM 57 H UNK 0 1.620 -2.009 -0.757 0.00 0.00 H+0 HETATM 58 H UNK 0 -0.238 -2.332 0.625 0.00 0.00 H+0 HETATM 59 H UNK 0 -1.372 -0.063 3.126 0.00 0.00 H+0 HETATM 60 H UNK 0 -0.882 -3.009 2.608 0.00 0.00 H+0 HETATM 61 H UNK 0 -2.281 -2.073 2.114 0.00 0.00 H+0 HETATM 62 H UNK 0 -3.274 -4.103 5.160 0.00 0.00 H+0 HETATM 63 H UNK 0 -3.554 -3.920 3.421 0.00 0.00 H+0 HETATM 64 H UNK 0 -2.037 -4.618 4.005 0.00 0.00 H+0 HETATM 65 H UNK 0 -4.050 -1.454 3.744 0.00 0.00 H+0 HETATM 66 H UNK 0 -2.939 -0.411 4.634 0.00 0.00 H+0 HETATM 67 H UNK 0 -3.812 -1.685 5.480 0.00 0.00 H+0 HETATM 68 H UNK 0 -1.608 -2.477 6.360 0.00 0.00 H+0 HETATM 69 H UNK 0 -0.465 -3.287 5.314 0.00 0.00 H+0 HETATM 70 H UNK 0 -0.856 -0.284 5.645 0.00 0.00 H+0 HETATM 71 H UNK 0 0.521 -1.238 6.153 0.00 0.00 H+0 HETATM 72 H UNK 0 1.060 -2.981 3.658 0.00 0.00 H+0 HETATM 73 H UNK 0 2.082 -1.811 2.838 0.00 0.00 H+0 HETATM 74 H UNK 0 2.218 -2.036 4.579 0.00 0.00 H+0 HETATM 75 H UNK 0 0.427 1.254 4.420 0.00 0.00 H+0 HETATM 76 H UNK 0 2.615 1.388 4.965 0.00 0.00 H+0 HETATM 77 H UNK 0 2.033 2.008 2.807 0.00 0.00 H+0 HETATM 78 H UNK 0 2.528 0.396 2.374 0.00 0.00 H+0 HETATM 79 H UNK 0 -0.886 1.948 2.864 0.00 0.00 H+0 HETATM 80 H UNK 0 -0.184 3.034 1.704 0.00 0.00 H+0 HETATM 81 H UNK 0 -1.408 1.857 1.195 0.00 0.00 H+0 HETATM 82 H UNK 0 2.500 3.215 -4.333 0.00 0.00 H+0 HETATM 83 H UNK 0 3.841 2.068 -4.471 0.00 0.00 H+0 HETATM 84 H UNK 0 2.903 2.493 -5.882 0.00 0.00 H+0 HETATM 85 H UNK 0 0.777 1.429 -6.444 0.00 0.00 H+0 HETATM 86 H UNK 0 0.182 2.453 -5.147 0.00 0.00 H+0 HETATM 87 H UNK 0 -0.229 0.729 -5.173 0.00 0.00 H+0 CONECT 1 2 36 37 38 CONECT 2 4 1 3 CONECT 3 2 CONECT 4 5 2 CONECT 5 4 6 33 39 CONECT 6 5 7 40 41 CONECT 7 8 6 42 43 CONECT 8 7 10 15 9 CONECT 9 8 44 45 46 CONECT 10 33 8 11 47 CONECT 11 10 12 48 49 CONECT 12 11 13 50 51 CONECT 13 31 12 15 14 CONECT 14 13 52 53 54 CONECT 15 16 8 13 55 CONECT 16 15 17 56 57 CONECT 17 18 16 58 CONECT 18 17 31 19 CONECT 19 18 26 20 59 CONECT 20 19 21 60 61 CONECT 21 22 23 24 20 CONECT 22 21 62 63 64 CONECT 23 21 65 66 67 CONECT 24 25 21 68 69 CONECT 25 26 24 70 71 CONECT 26 27 28 19 25 CONECT 27 26 72 73 74 CONECT 28 30 26 29 75 CONECT 29 28 76 CONECT 30 31 28 77 78 CONECT 31 13 18 30 32 CONECT 32 31 79 80 81 CONECT 33 10 34 5 35 CONECT 34 33 82 83 84 CONECT 35 33 85 86 87 CONECT 36 1 CONECT 37 1 CONECT 38 1 CONECT 39 5 CONECT 40 6 CONECT 41 6 CONECT 42 7 CONECT 43 7 CONECT 44 9 CONECT 45 9 CONECT 46 9 CONECT 47 10 CONECT 48 11 CONECT 49 11 CONECT 50 12 CONECT 51 12 CONECT 52 14 CONECT 53 14 CONECT 54 14 CONECT 55 15 CONECT 56 16 CONECT 57 16 CONECT 58 17 CONECT 59 19 CONECT 60 20 CONECT 61 20 CONECT 62 22 CONECT 63 22 CONECT 64 22 CONECT 65 23 CONECT 66 23 CONECT 67 23 CONECT 68 24 CONECT 69 24 CONECT 70 25 CONECT 71 25 CONECT 72 27 CONECT 73 27 CONECT 74 27 CONECT 75 28 CONECT 76 29 CONECT 77 30 CONECT 78 30 CONECT 79 32 CONECT 80 32 CONECT 81 32 CONECT 82 34 CONECT 83 34 CONECT 84 34 CONECT 85 35 CONECT 86 35 CONECT 87 35 MASTER 0 0 0 0 0 0 0 0 87 0 182 0 END SMILES for NP0039038 (3beta-O-acetyl-16beta-hydroxy-olean-12-ene)[H]O[C@@]1([H])C([H])([H])[C@@]2(C(=C([H])C([H])([H])[C@@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]23C([H])([H])[H])[C@@]2([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H])C([H])([H])[H] INCHI for NP0039038 (3beta-O-acetyl-16beta-hydroxy-olean-12-ene)InChI=1S/C32H52O3/c1-20(33)35-26-13-14-30(7)23(28(26,4)5)12-15-31(8)24(30)11-10-21-22-18-27(2,3)16-17-29(22,6)25(34)19-32(21,31)9/h10,22-26,34H,11-19H2,1-9H3/t22-,23+,24+,25+,26+,29+,30+,31-,32-/m1/s1 3D Structure for NP0039038 (3beta-O-acetyl-16beta-hydroxy-olean-12-ene) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C32H52O3 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 484.7650 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 484.39165 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (3S,4aR,6aR,6bS,8S,8aS,12aR,14aS,14bR)-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl acetate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (3S,4aR,6aR,6bS,8S,8aS,12aR,14aS,14bR)-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl acetate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@@]1([H])C([H])([H])[C@@]2(C(=C([H])C([H])([H])[C@@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]23C([H])([H])[H])[C@@]2([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H])C([H])([H])[H] | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C32H52O3/c1-20(33)35-26-13-14-30(7)23(28(26,4)5)12-15-31(8)24(30)11-10-21-22-18-27(2,3)16-17-29(22,6)25(34)19-32(21,31)9/h10,22-26,34H,11-19H2,1-9H3/t22-,23+,24+,25+,26+,29+,30+,31-,32-/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | RXPVAIYVXWQKPL-KQSVZBRKSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|