Showing NP-Card for (20R)-15alpha,29-dihydroxylupan-3-one. (NP0043093)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:35:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:18:34 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0043093 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | (20R)-15alpha,29-dihydroxylupan-3-one. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (20R)-15alpha,29-dihydroxylupan-3-one. is found in Euonymus carnosus. It was first documented in 2014 (Zhou, J., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0043093 ((20R)-15alpha,29-dihydroxylupan-3-one.)Mrv1652306212102353D 83 87 0 0 0 0 999 V2000 -0.6610 -0.2014 -5.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5116 -0.5501 -3.7155 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2647 -1.8655 -3.5426 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4057 -2.9137 -4.2361 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0723 0.6589 -2.9314 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4942 1.0601 -3.4208 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3597 1.2474 -2.1687 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3492 1.5353 -1.0549 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9191 3.0211 -1.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8772 1.2481 0.3533 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7547 1.2805 1.4142 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3330 0.8934 2.6611 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5019 0.3797 1.0760 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0313 -1.1121 1.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9502 0.6563 -0.4284 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1818 -0.1634 -0.8236 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3558 -0.0067 0.1433 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9773 -0.2587 1.6185 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2335 -0.3857 2.5806 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1904 0.8358 2.4736 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0794 -1.6209 2.1223 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9068 -2.2270 3.2419 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9913 -2.8003 4.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2959 -3.8493 4.8656 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6985 -2.0298 4.6247 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5730 -2.0378 6.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5294 -2.8458 4.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8234 -0.5492 4.0950 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6702 0.3974 4.4821 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4621 0.3838 3.5496 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7843 0.6733 2.0605 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1683 2.1814 1.9752 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2464 0.5013 -1.3995 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3101 -0.1112 -5.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1982 0.7448 -5.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2332 -0.9718 -5.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5311 -0.7390 -3.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2812 -1.7942 -3.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3170 -2.1614 -2.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1135 -3.7246 -4.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5991 1.5105 -3.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4319 1.9991 -3.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9602 0.3273 -4.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9081 0.3185 -1.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1006 2.0425 -2.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1624 3.2991 -0.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5121 3.2778 -2.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7821 3.6764 -0.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3901 0.2786 0.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6538 1.9755 0.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4491 2.3212 1.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0635 1.5065 2.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7701 -1.8340 0.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8781 -1.3167 0.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2172 -1.3787 2.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2696 1.6997 -0.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5414 0.1741 -1.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9265 -1.2235 -0.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7764 0.9966 0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1374 -0.7027 -0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5629 -1.2692 1.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1361 0.6390 2.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4534 1.0690 1.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7902 1.7367 2.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4264 -2.4047 1.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7518 -1.3411 1.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5209 -3.0401 2.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5750 -1.4990 3.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6368 -3.0545 6.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3776 -1.4571 6.6337 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6149 -1.6317 6.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5409 -2.9013 2.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5731 -3.8839 4.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5629 -2.4518 4.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6796 -0.1588 4.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3223 0.1982 5.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0645 1.4192 4.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7555 1.1318 3.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9629 -0.5759 3.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3447 2.8284 2.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9843 2.4496 2.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4716 2.4993 0.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6668 -0.4972 -1.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 22 23 1 0 0 0 0 22 21 1 0 0 0 0 23 25 1 0 0 0 0 25 28 1 0 0 0 0 19 21 1 0 0 0 0 25 26 1 1 0 0 0 13 14 1 6 0 0 0 25 27 1 0 0 0 0 19 20 1 1 0 0 0 31 32 1 1 0 0 0 23 24 2 0 0 0 0 33 8 1 0 0 0 0 15 13 1 0 0 0 0 15 33 1 0 0 0 0 13 11 1 0 0 0 0 11 10 1 0 0 0 0 8 7 1 0 0 0 0 7 6 1 0 0 0 0 6 5 1 0 0 0 0 5 33 1 0 0 0 0 10 8 1 0 0 0 0 8 9 1 1 0 0 0 18 31 1 0 0 0 0 5 2 1 0 0 0 0 18 17 1 0 0 0 0 2 1 1 0 0 0 0 31 13 1 0 0 0 0 2 3 1 0 0 0 0 15 16 1 0 0 0 0 5 41 1 1 0 0 0 16 17 1 0 0 0 0 2 37 1 1 0 0 0 19 28 1 0 0 0 0 3 4 1 0 0 0 0 19 18 1 0 0 0 0 11 12 1 0 0 0 0 15 56 1 1 0 0 0 11 51 1 1 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 18 61 1 6 0 0 0 16 57 1 0 0 0 0 16 58 1 0 0 0 0 17 59 1 0 0 0 0 17 60 1 0 0 0 0 28 75 1 1 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 30 78 1 0 0 0 0 30 79 1 0 0 0 0 22 67 1 0 0 0 0 22 68 1 0 0 0 0 21 65 1 0 0 0 0 21 66 1 0 0 0 0 26 69 1 0 0 0 0 26 70 1 0 0 0 0 26 71 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 14 55 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 20 62 1 0 0 0 0 20 63 1 0 0 0 0 20 64 1 0 0 0 0 32 80 1 0 0 0 0 32 81 1 0 0 0 0 32 82 1 0 0 0 0 33 83 1 6 0 0 0 7 44 1 0 0 0 0 7 45 1 0 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 4 40 1 0 0 0 0 12 52 1 0 0 0 0 M END 3D MOL for NP0043093 ((20R)-15alpha,29-dihydroxylupan-3-one.)RDKit 3D 83 87 0 0 0 0 0 0 0 0999 V2000 -0.6610 -0.2014 -5.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5116 -0.5501 -3.7155 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2647 -1.8655 -3.5426 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4057 -2.9137 -4.2361 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0723 0.6589 -2.9314 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4942 1.0601 -3.4208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3597 1.2474 -2.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3492 1.5353 -1.0549 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9191 3.0211 -1.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8772 1.2481 0.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7547 1.2805 1.4142 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3330 0.8934 2.6611 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5019 0.3797 1.0760 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0313 -1.1121 1.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9502 0.6563 -0.4284 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1818 -0.1634 -0.8236 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3558 -0.0067 0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9773 -0.2587 1.6185 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2335 -0.3857 2.5806 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1904 0.8358 2.4736 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0794 -1.6209 2.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9068 -2.2270 3.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9913 -2.8003 4.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2959 -3.8493 4.8656 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6985 -2.0298 4.6247 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5730 -2.0378 6.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5294 -2.8458 4.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8234 -0.5492 4.0950 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6702 0.3974 4.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4621 0.3838 3.5496 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7843 0.6733 2.0605 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1683 2.1814 1.9752 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2464 0.5013 -1.3995 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3101 -0.1112 -5.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1982 0.7448 -5.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2332 -0.9718 -5.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5311 -0.7390 -3.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2812 -1.7942 -3.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3170 -2.1614 -2.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1135 -3.7246 -4.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5991 1.5105 -3.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4319 1.9991 -3.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9602 0.3273 -4.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9081 0.3185 -1.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1006 2.0425 -2.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1624 3.2991 -0.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5121 3.2778 -2.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7821 3.6764 -0.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3901 0.2786 0.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6538 1.9755 0.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4491 2.3212 1.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0635 1.5065 2.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7701 -1.8340 0.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8781 -1.3167 0.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2172 -1.3787 2.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2696 1.6997 -0.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5414 0.1741 -1.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9265 -1.2235 -0.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7764 0.9966 0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1374 -0.7027 -0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5629 -1.2692 1.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1361 0.6390 2.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4534 1.0690 1.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7902 1.7367 2.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4264 -2.4047 1.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7518 -1.3411 1.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5209 -3.0401 2.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5750 -1.4990 3.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6368 -3.0545 6.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3776 -1.4571 6.6337 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6149 -1.6317 6.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5409 -2.9013 2.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5731 -3.8839 4.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5629 -2.4518 4.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6796 -0.1588 4.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3223 0.1982 5.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0645 1.4192 4.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7555 1.1318 3.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9629 -0.5759 3.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3447 2.8284 2.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9843 2.4496 2.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4716 2.4993 0.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6668 -0.4972 -1.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 29 30 1 0 30 31 1 0 22 23 1 0 22 21 1 0 23 25 1 0 25 28 1 0 19 21 1 0 25 26 1 1 13 14 1 6 25 27 1 0 19 20 1 1 31 32 1 1 23 24 2 0 33 8 1 0 15 13 1 0 15 33 1 0 13 11 1 0 11 10 1 0 8 7 1 0 7 6 1 0 6 5 1 0 5 33 1 0 10 8 1 0 8 9 1 1 18 31 1 0 5 2 1 0 18 17 1 0 2 1 1 0 31 13 1 0 2 3 1 0 15 16 1 0 5 41 1 1 16 17 1 0 2 37 1 1 19 28 1 0 3 4 1 0 19 18 1 0 11 12 1 0 15 56 1 1 11 51 1 1 10 49 1 0 10 50 1 0 18 61 1 6 16 57 1 0 16 58 1 0 17 59 1 0 17 60 1 0 28 75 1 1 29 76 1 0 29 77 1 0 30 78 1 0 30 79 1 0 22 67 1 0 22 68 1 0 21 65 1 0 21 66 1 0 26 69 1 0 26 70 1 0 26 71 1 0 14 53 1 0 14 54 1 0 14 55 1 0 27 72 1 0 27 73 1 0 27 74 1 0 20 62 1 0 20 63 1 0 20 64 1 0 32 80 1 0 32 81 1 0 32 82 1 0 33 83 1 6 7 44 1 0 7 45 1 0 6 42 1 0 6 43 1 0 9 46 1 0 9 47 1 0 9 48 1 0 1 34 1 0 1 35 1 0 1 36 1 0 3 38 1 0 3 39 1 0 4 40 1 0 12 52 1 0 M END 3D SDF for NP0043093 ((20R)-15alpha,29-dihydroxylupan-3-one.)Mrv1652306212102353D 83 87 0 0 0 0 999 V2000 -0.6610 -0.2014 -5.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5116 -0.5501 -3.7155 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2647 -1.8655 -3.5426 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4057 -2.9137 -4.2361 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0723 0.6589 -2.9314 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4942 1.0601 -3.4208 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3597 1.2474 -2.1687 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3492 1.5353 -1.0549 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9191 3.0211 -1.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8772 1.2481 0.3533 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7547 1.2805 1.4142 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3330 0.8934 2.6611 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5019 0.3797 1.0760 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0313 -1.1121 1.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9502 0.6563 -0.4284 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1818 -0.1634 -0.8236 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3558 -0.0067 0.1433 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9773 -0.2587 1.6185 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2335 -0.3857 2.5806 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1904 0.8358 2.4736 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0794 -1.6209 2.1223 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9068 -2.2270 3.2419 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9913 -2.8003 4.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2959 -3.8493 4.8656 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6985 -2.0298 4.6247 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5730 -2.0378 6.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5294 -2.8458 4.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8234 -0.5492 4.0950 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6702 0.3974 4.4821 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4621 0.3838 3.5496 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7843 0.6733 2.0605 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1683 2.1814 1.9752 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2464 0.5013 -1.3995 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3101 -0.1112 -5.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1982 0.7448 -5.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2332 -0.9718 -5.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5311 -0.7390 -3.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2812 -1.7942 -3.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3170 -2.1614 -2.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1135 -3.7246 -4.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5991 1.5105 -3.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4319 1.9991 -3.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9602 0.3273 -4.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9081 0.3185 -1.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1006 2.0425 -2.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1624 3.2991 -0.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5121 3.2778 -2.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7821 3.6764 -0.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3901 0.2786 0.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6538 1.9755 0.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4491 2.3212 1.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0635 1.5065 2.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7701 -1.8340 0.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8781 -1.3167 0.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2172 -1.3787 2.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2696 1.6997 -0.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5414 0.1741 -1.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9265 -1.2235 -0.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7764 0.9966 0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1374 -0.7027 -0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5629 -1.2692 1.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1361 0.6390 2.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4534 1.0690 1.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7902 1.7367 2.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4264 -2.4047 1.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7518 -1.3411 1.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5209 -3.0401 2.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5750 -1.4990 3.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6368 -3.0545 6.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3776 -1.4571 6.6337 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6149 -1.6317 6.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5409 -2.9013 2.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5731 -3.8839 4.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5629 -2.4518 4.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6796 -0.1588 4.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3223 0.1982 5.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0645 1.4192 4.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7555 1.1318 3.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9629 -0.5759 3.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3447 2.8284 2.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9843 2.4496 2.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4716 2.4993 0.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6668 -0.4972 -1.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 22 23 1 0 0 0 0 22 21 1 0 0 0 0 23 25 1 0 0 0 0 25 28 1 0 0 0 0 19 21 1 0 0 0 0 25 26 1 1 0 0 0 13 14 1 6 0 0 0 25 27 1 0 0 0 0 19 20 1 1 0 0 0 31 32 1 1 0 0 0 23 24 2 0 0 0 0 33 8 1 0 0 0 0 15 13 1 0 0 0 0 15 33 1 0 0 0 0 13 11 1 0 0 0 0 11 10 1 0 0 0 0 8 7 1 0 0 0 0 7 6 1 0 0 0 0 6 5 1 0 0 0 0 5 33 1 0 0 0 0 10 8 1 0 0 0 0 8 9 1 1 0 0 0 18 31 1 0 0 0 0 5 2 1 0 0 0 0 18 17 1 0 0 0 0 2 1 1 0 0 0 0 31 13 1 0 0 0 0 2 3 1 0 0 0 0 15 16 1 0 0 0 0 5 41 1 1 0 0 0 16 17 1 0 0 0 0 2 37 1 1 0 0 0 19 28 1 0 0 0 0 3 4 1 0 0 0 0 19 18 1 0 0 0 0 11 12 1 0 0 0 0 15 56 1 1 0 0 0 11 51 1 1 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 18 61 1 6 0 0 0 16 57 1 0 0 0 0 16 58 1 0 0 0 0 17 59 1 0 0 0 0 17 60 1 0 0 0 0 28 75 1 1 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 30 78 1 0 0 0 0 30 79 1 0 0 0 0 22 67 1 0 0 0 0 22 68 1 0 0 0 0 21 65 1 0 0 0 0 21 66 1 0 0 0 0 26 69 1 0 0 0 0 26 70 1 0 0 0 0 26 71 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 14 55 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 20 62 1 0 0 0 0 20 63 1 0 0 0 0 20 64 1 0 0 0 0 32 80 1 0 0 0 0 32 81 1 0 0 0 0 32 82 1 0 0 0 0 33 83 1 6 0 0 0 7 44 1 0 0 0 0 7 45 1 0 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 4 40 1 0 0 0 0 12 52 1 0 0 0 0 M END > <DATABASE_ID> NP0043093 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC([H])([H])[C@]([H])(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])C([H])([H])[C@]([H])(O[H])[C@]3(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@@]5([H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@@]12[H] > <INCHI_IDENTIFIER> InChI=1S/C30H50O3/c1-18(17-31)19-10-13-27(4)16-24(33)30(7)20(25(19)27)8-9-22-28(5)14-12-23(32)26(2,3)21(28)11-15-29(22,30)6/h18-22,24-25,31,33H,8-17H2,1-7H3/t18-,19-,20+,21+,22+,24-,25+,27+,28-,29+,30-/m0/s1 > <INCHI_KEY> AFWRKTVVNVXFHY-XDWPUUEJSA-N > <FORMULA> C30H50O3 > <MOLECULAR_WEIGHT> 458.727 > <EXACT_MASS> 458.37599547 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 83 > <JCHEM_AVERAGE_POLARIZABILITY> 55.05856598672548 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R,2R,3S,5R,8R,9R,10R,13R,14R,19S)-3-hydroxy-8-[(2R)-1-hydroxypropan-2-yl]-1,2,5,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-one > <ALOGPS_LOGP> 5.02 > <JCHEM_LOGP> 5.769684044 > <ALOGPS_LOGS> -5.87 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 19.96215053987776 > <JCHEM_PKA_STRONGEST_ACIDIC> 17.68565592937392 > <JCHEM_PKA_STRONGEST_BASIC> -0.06231507157844107 > <JCHEM_POLAR_SURFACE_AREA> 57.53 > <JCHEM_REFRACTIVITY> 133.6757 > <JCHEM_ROTATABLE_BOND_COUNT> 2 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 6.18e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,2R,3S,5R,8R,9R,10R,13R,14R,19S)-3-hydroxy-8-[(2R)-1-hydroxypropan-2-yl]-1,2,5,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0043093 ((20R)-15alpha,29-dihydroxylupan-3-one.)RDKit 3D 83 87 0 0 0 0 0 0 0 0999 V2000 -0.6610 -0.2014 -5.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5116 -0.5501 -3.7155 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2647 -1.8655 -3.5426 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4057 -2.9137 -4.2361 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0723 0.6589 -2.9314 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4942 1.0601 -3.4208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3597 1.2474 -2.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3492 1.5353 -1.0549 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9191 3.0211 -1.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8772 1.2481 0.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7547 1.2805 1.4142 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3330 0.8934 2.6611 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5019 0.3797 1.0760 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0313 -1.1121 1.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9502 0.6563 -0.4284 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1818 -0.1634 -0.8236 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3558 -0.0067 0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9773 -0.2587 1.6185 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2335 -0.3857 2.5806 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1904 0.8358 2.4736 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0794 -1.6209 2.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9068 -2.2270 3.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9913 -2.8003 4.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2959 -3.8493 4.8656 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6985 -2.0298 4.6247 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5730 -2.0378 6.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5294 -2.8458 4.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8234 -0.5492 4.0950 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6702 0.3974 4.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4621 0.3838 3.5496 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7843 0.6733 2.0605 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1683 2.1814 1.9752 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2464 0.5013 -1.3995 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3101 -0.1112 -5.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1982 0.7448 -5.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2332 -0.9718 -5.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5311 -0.7390 -3.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2812 -1.7942 -3.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3170 -2.1614 -2.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1135 -3.7246 -4.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5991 1.5105 -3.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4319 1.9991 -3.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9602 0.3273 -4.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9081 0.3185 -1.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1006 2.0425 -2.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1624 3.2991 -0.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5121 3.2778 -2.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7821 3.6764 -0.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3901 0.2786 0.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6538 1.9755 0.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4491 2.3212 1.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0635 1.5065 2.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7701 -1.8340 0.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8781 -1.3167 0.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2172 -1.3787 2.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2696 1.6997 -0.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5414 0.1741 -1.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9265 -1.2235 -0.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7764 0.9966 0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1374 -0.7027 -0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5629 -1.2692 1.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1361 0.6390 2.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4534 1.0690 1.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7902 1.7367 2.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4264 -2.4047 1.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7518 -1.3411 1.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5209 -3.0401 2.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5750 -1.4990 3.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6368 -3.0545 6.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3776 -1.4571 6.6337 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6149 -1.6317 6.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5409 -2.9013 2.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5731 -3.8839 4.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5629 -2.4518 4.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6796 -0.1588 4.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3223 0.1982 5.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0645 1.4192 4.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7555 1.1318 3.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9629 -0.5759 3.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3447 2.8284 2.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9843 2.4496 2.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4716 2.4993 0.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6668 -0.4972 -1.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 29 30 1 0 30 31 1 0 22 23 1 0 22 21 1 0 23 25 1 0 25 28 1 0 19 21 1 0 25 26 1 1 13 14 1 6 25 27 1 0 19 20 1 1 31 32 1 1 23 24 2 0 33 8 1 0 15 13 1 0 15 33 1 0 13 11 1 0 11 10 1 0 8 7 1 0 7 6 1 0 6 5 1 0 5 33 1 0 10 8 1 0 8 9 1 1 18 31 1 0 5 2 1 0 18 17 1 0 2 1 1 0 31 13 1 0 2 3 1 0 15 16 1 0 5 41 1 1 16 17 1 0 2 37 1 1 19 28 1 0 3 4 1 0 19 18 1 0 11 12 1 0 15 56 1 1 11 51 1 1 10 49 1 0 10 50 1 0 18 61 1 6 16 57 1 0 16 58 1 0 17 59 1 0 17 60 1 0 28 75 1 1 29 76 1 0 29 77 1 0 30 78 1 0 30 79 1 0 22 67 1 0 22 68 1 0 21 65 1 0 21 66 1 0 26 69 1 0 26 70 1 0 26 71 1 0 14 53 1 0 14 54 1 0 14 55 1 0 27 72 1 0 27 73 1 0 27 74 1 0 20 62 1 0 20 63 1 0 20 64 1 0 32 80 1 0 32 81 1 0 32 82 1 0 33 83 1 6 7 44 1 0 7 45 1 0 6 42 1 0 6 43 1 0 9 46 1 0 9 47 1 0 9 48 1 0 1 34 1 0 1 35 1 0 1 36 1 0 3 38 1 0 3 39 1 0 4 40 1 0 12 52 1 0 M END PDB for NP0043093 ((20R)-15alpha,29-dihydroxylupan-3-one.)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 -0.661 -0.201 -5.207 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.512 -0.550 -3.716 0.00 0.00 C+0 HETATM 3 C UNK 0 0.265 -1.865 -3.543 0.00 0.00 C+0 HETATM 4 O UNK 0 -0.406 -2.914 -4.236 0.00 0.00 O+0 HETATM 5 C UNK 0 0.072 0.659 -2.931 0.00 0.00 C+0 HETATM 6 C UNK 0 1.494 1.060 -3.421 0.00 0.00 C+0 HETATM 7 C UNK 0 2.360 1.247 -2.169 0.00 0.00 C+0 HETATM 8 C UNK 0 1.349 1.535 -1.055 0.00 0.00 C+0 HETATM 9 C UNK 0 0.919 3.021 -1.156 0.00 0.00 C+0 HETATM 10 C UNK 0 1.877 1.248 0.353 0.00 0.00 C+0 HETATM 11 C UNK 0 0.755 1.281 1.414 0.00 0.00 C+0 HETATM 12 O UNK 0 1.333 0.893 2.661 0.00 0.00 O+0 HETATM 13 C UNK 0 -0.502 0.380 1.076 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.031 -1.112 1.216 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.950 0.656 -0.428 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.182 -0.163 -0.824 0.00 0.00 C+0 HETATM 17 C UNK 0 -3.356 -0.007 0.143 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.977 -0.259 1.619 0.00 0.00 C+0 HETATM 19 C UNK 0 -4.234 -0.386 2.581 0.00 0.00 C+0 HETATM 20 C UNK 0 -5.190 0.836 2.474 0.00 0.00 C+0 HETATM 21 C UNK 0 -5.079 -1.621 2.122 0.00 0.00 C+0 HETATM 22 C UNK 0 -5.907 -2.227 3.242 0.00 0.00 C+0 HETATM 23 C UNK 0 -4.991 -2.800 4.293 0.00 0.00 C+0 HETATM 24 O UNK 0 -5.296 -3.849 4.866 0.00 0.00 O+0 HETATM 25 C UNK 0 -3.699 -2.030 4.625 0.00 0.00 C+0 HETATM 26 C UNK 0 -3.573 -2.038 6.168 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.529 -2.846 4.060 0.00 0.00 C+0 HETATM 28 C UNK 0 -3.823 -0.549 4.095 0.00 0.00 C+0 HETATM 29 C UNK 0 -2.670 0.397 4.482 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.462 0.384 3.550 0.00 0.00 C+0 HETATM 31 C UNK 0 -1.784 0.673 2.061 0.00 0.00 C+0 HETATM 32 C UNK 0 -2.168 2.181 1.975 0.00 0.00 C+0 HETATM 33 C UNK 0 0.246 0.501 -1.399 0.00 0.00 C+0 HETATM 34 H UNK 0 0.310 -0.111 -5.704 0.00 0.00 H+0 HETATM 35 H UNK 0 -1.198 0.745 -5.333 0.00 0.00 H+0 HETATM 36 H UNK 0 -1.233 -0.972 -5.735 0.00 0.00 H+0 HETATM 37 H UNK 0 -1.531 -0.739 -3.368 0.00 0.00 H+0 HETATM 38 H UNK 0 1.281 -1.794 -3.939 0.00 0.00 H+0 HETATM 39 H UNK 0 0.317 -2.161 -2.492 0.00 0.00 H+0 HETATM 40 H UNK 0 0.114 -3.725 -4.099 0.00 0.00 H+0 HETATM 41 H UNK 0 -0.599 1.510 -3.109 0.00 0.00 H+0 HETATM 42 H UNK 0 1.432 1.999 -3.984 0.00 0.00 H+0 HETATM 43 H UNK 0 1.960 0.327 -4.085 0.00 0.00 H+0 HETATM 44 H UNK 0 2.908 0.319 -1.967 0.00 0.00 H+0 HETATM 45 H UNK 0 3.101 2.042 -2.301 0.00 0.00 H+0 HETATM 46 H UNK 0 0.162 3.299 -0.418 0.00 0.00 H+0 HETATM 47 H UNK 0 0.512 3.278 -2.139 0.00 0.00 H+0 HETATM 48 H UNK 0 1.782 3.676 -0.987 0.00 0.00 H+0 HETATM 49 H UNK 0 2.390 0.279 0.387 0.00 0.00 H+0 HETATM 50 H UNK 0 2.654 1.976 0.625 0.00 0.00 H+0 HETATM 51 H UNK 0 0.449 2.321 1.529 0.00 0.00 H+0 HETATM 52 H UNK 0 2.063 1.506 2.852 0.00 0.00 H+0 HETATM 53 H UNK 0 -0.770 -1.834 0.863 0.00 0.00 H+0 HETATM 54 H UNK 0 0.878 -1.317 0.645 0.00 0.00 H+0 HETATM 55 H UNK 0 0.217 -1.379 2.245 0.00 0.00 H+0 HETATM 56 H UNK 0 -1.270 1.700 -0.504 0.00 0.00 H+0 HETATM 57 H UNK 0 -2.541 0.174 -1.801 0.00 0.00 H+0 HETATM 58 H UNK 0 -1.927 -1.224 -0.928 0.00 0.00 H+0 HETATM 59 H UNK 0 -3.776 0.997 0.019 0.00 0.00 H+0 HETATM 60 H UNK 0 -4.137 -0.703 -0.179 0.00 0.00 H+0 HETATM 61 H UNK 0 -2.563 -1.269 1.629 0.00 0.00 H+0 HETATM 62 H UNK 0 -6.136 0.639 2.993 0.00 0.00 H+0 HETATM 63 H UNK 0 -5.453 1.069 1.438 0.00 0.00 H+0 HETATM 64 H UNK 0 -4.790 1.737 2.936 0.00 0.00 H+0 HETATM 65 H UNK 0 -4.426 -2.405 1.718 0.00 0.00 H+0 HETATM 66 H UNK 0 -5.752 -1.341 1.302 0.00 0.00 H+0 HETATM 67 H UNK 0 -6.521 -3.040 2.839 0.00 0.00 H+0 HETATM 68 H UNK 0 -6.575 -1.499 3.711 0.00 0.00 H+0 HETATM 69 H UNK 0 -3.637 -3.054 6.574 0.00 0.00 H+0 HETATM 70 H UNK 0 -4.378 -1.457 6.634 0.00 0.00 H+0 HETATM 71 H UNK 0 -2.615 -1.632 6.506 0.00 0.00 H+0 HETATM 72 H UNK 0 -2.541 -2.901 2.970 0.00 0.00 H+0 HETATM 73 H UNK 0 -2.573 -3.884 4.414 0.00 0.00 H+0 HETATM 74 H UNK 0 -1.563 -2.452 4.382 0.00 0.00 H+0 HETATM 75 H UNK 0 -4.680 -0.159 4.671 0.00 0.00 H+0 HETATM 76 H UNK 0 -2.322 0.198 5.500 0.00 0.00 H+0 HETATM 77 H UNK 0 -3.064 1.419 4.536 0.00 0.00 H+0 HETATM 78 H UNK 0 -0.756 1.132 3.929 0.00 0.00 H+0 HETATM 79 H UNK 0 -0.963 -0.576 3.664 0.00 0.00 H+0 HETATM 80 H UNK 0 -1.345 2.828 2.289 0.00 0.00 H+0 HETATM 81 H UNK 0 -2.984 2.450 2.642 0.00 0.00 H+0 HETATM 82 H UNK 0 -2.472 2.499 0.977 0.00 0.00 H+0 HETATM 83 H UNK 0 0.667 -0.497 -1.247 0.00 0.00 H+0 CONECT 1 2 34 35 36 CONECT 2 5 1 3 37 CONECT 3 2 4 38 39 CONECT 4 3 40 CONECT 5 6 33 2 41 CONECT 6 7 5 42 43 CONECT 7 8 6 44 45 CONECT 8 33 7 10 9 CONECT 9 8 46 47 48 CONECT 10 11 8 49 50 CONECT 11 13 10 12 51 CONECT 12 11 52 CONECT 13 14 15 11 31 CONECT 14 13 53 54 55 CONECT 15 13 33 16 56 CONECT 16 15 17 57 58 CONECT 17 18 16 59 60 CONECT 18 31 17 19 61 CONECT 19 21 20 28 18 CONECT 20 19 62 63 64 CONECT 21 22 19 65 66 CONECT 22 23 21 67 68 CONECT 23 22 25 24 CONECT 24 23 CONECT 25 23 28 26 27 CONECT 26 25 69 70 71 CONECT 27 25 72 73 74 CONECT 28 29 25 19 75 CONECT 29 28 30 76 77 CONECT 30 29 31 78 79 CONECT 31 30 32 18 13 CONECT 32 31 80 81 82 CONECT 33 8 15 5 83 CONECT 34 1 CONECT 35 1 CONECT 36 1 CONECT 37 2 CONECT 38 3 CONECT 39 3 CONECT 40 4 CONECT 41 5 CONECT 42 6 CONECT 43 6 CONECT 44 7 CONECT 45 7 CONECT 46 9 CONECT 47 9 CONECT 48 9 CONECT 49 10 CONECT 50 10 CONECT 51 11 CONECT 52 12 CONECT 53 14 CONECT 54 14 CONECT 55 14 CONECT 56 15 CONECT 57 16 CONECT 58 16 CONECT 59 17 CONECT 60 17 CONECT 61 18 CONECT 62 20 CONECT 63 20 CONECT 64 20 CONECT 65 21 CONECT 66 21 CONECT 67 22 CONECT 68 22 CONECT 69 26 CONECT 70 26 CONECT 71 26 CONECT 72 27 CONECT 73 27 CONECT 74 27 CONECT 75 28 CONECT 76 29 CONECT 77 29 CONECT 78 30 CONECT 79 30 CONECT 80 32 CONECT 81 32 CONECT 82 32 CONECT 83 33 MASTER 0 0 0 0 0 0 0 0 83 0 174 0 END SMILES for NP0043093 ((20R)-15alpha,29-dihydroxylupan-3-one.)[H]OC([H])([H])[C@]([H])(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])C([H])([H])[C@]([H])(O[H])[C@]3(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@@]5([H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@@]12[H] INCHI for NP0043093 ((20R)-15alpha,29-dihydroxylupan-3-one.)InChI=1S/C30H50O3/c1-18(17-31)19-10-13-27(4)16-24(33)30(7)20(25(19)27)8-9-22-28(5)14-12-23(32)26(2,3)21(28)11-15-29(22,30)6/h18-22,24-25,31,33H,8-17H2,1-7H3/t18-,19-,20+,21+,22+,24-,25+,27+,28-,29+,30-/m0/s1 3D Structure for NP0043093 ((20R)-15alpha,29-dihydroxylupan-3-one.) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C30H50O3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 458.7270 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 458.37600 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,2R,3S,5R,8R,9R,10R,13R,14R,19S)-3-hydroxy-8-[(2R)-1-hydroxypropan-2-yl]-1,2,5,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,2R,3S,5R,8R,9R,10R,13R,14R,19S)-3-hydroxy-8-[(2R)-1-hydroxypropan-2-yl]-1,2,5,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC([H])([H])[C@]([H])(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])C([H])([H])[C@]([H])(O[H])[C@]3(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@@]5([H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@@]12[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C30H50O3/c1-18(17-31)19-10-13-27(4)16-24(33)30(7)20(25(19)27)8-9-22-28(5)14-12-23(32)26(2,3)21(28)11-15-29(22,30)6/h18-22,24-25,31,33H,8-17H2,1-7H3/t18-,19-,20+,21+,22+,24-,25+,27+,28-,29+,30-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | AFWRKTVVNVXFHY-XDWPUUEJSA-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 |
|