Showing NP-Card for (22S,24E)-3β,22-diacetoxylanosta-7,9(11),24-trien-26-oic acid (NP0015063)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 00:11:11 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:18:56 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0015063 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | (22S,24E)-3β,22-diacetoxylanosta-7,9(11),24-trien-26-oic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (22S,24E)-3β,22-diacetoxylanosta-7,9(11),24-trien-26-oic acid is found in Ganoderma lucidum and Ganoderma sp. BCC 16642. It was first documented in 2016 (PMID: 26716912). Based on a literature review very few articles have been published on CHEMBL3786840. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0015063 ((22S,24E)-3β,22-diacetoxylanosta-7,9(11),24-trien-26-oic acid)Mrv1652307042107093D 90 93 0 0 0 0 999 V2000 -6.8533 -3.5708 1.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5335 -3.0246 0.7846 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6071 -3.7864 0.4389 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3107 -1.6871 0.8110 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0696 -1.0472 0.4673 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2762 -0.1766 -0.7502 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3177 0.8738 -0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4136 0.9315 -1.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6821 -0.0261 -2.3267 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3763 1.9810 -0.8995 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1816 2.8043 0.0285 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5576 2.1148 -1.6161 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5074 -0.3258 1.6582 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3116 -1.3647 2.7458 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3800 0.5513 1.3932 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9364 1.2986 2.6912 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5861 1.8865 2.3626 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3070 1.4445 0.9566 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8214 2.4390 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1122 1.1453 0.7036 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0282 2.0598 1.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4704 1.8519 0.8643 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6545 0.8523 -0.2572 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0722 0.6994 -0.6785 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9882 0.1592 0.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5744 2.1308 -0.9585 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1410 -0.0570 -1.9700 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3281 -0.8379 -1.9492 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3571 -0.7025 -2.8434 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5965 -1.5431 -2.7939 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2743 0.1553 -3.7467 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9198 -0.9111 -2.2148 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3593 -1.4774 -0.9290 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9279 -0.4466 0.0376 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2684 -0.9235 1.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4969 -0.1060 0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6107 -0.9086 -0.4575 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8386 -0.4728 -0.3817 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0570 0.0873 0.9571 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2946 -0.7146 2.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8728 -4.6764 0.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9250 -3.4977 2.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6993 -3.0692 0.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4213 -1.8813 0.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3859 0.4038 -1.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5586 -0.7712 -1.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1560 1.5772 0.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7066 0.1750 -2.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6059 -1.0569 -1.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9188 0.0170 -3.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4139 2.3725 -1.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3473 0.3227 2.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3610 -1.8018 2.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1319 -0.9194 3.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7189 -2.2276 2.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7154 1.3744 0.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9856 0.6811 3.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7061 2.1138 2.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6980 3.0114 2.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1985 1.6237 3.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5499 2.1651 -0.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0455 2.8919 -0.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2569 3.3356 0.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6675 2.9643 1.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0531 1.6439 1.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8685 2.8288 0.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1093 1.2958 -1.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6483 0.4267 1.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2307 -0.9170 0.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9954 0.6658 0.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7373 2.6942 -1.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4112 2.1143 -1.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8426 2.5465 0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1840 0.6642 -2.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6498 -2.2228 -3.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4547 -0.8448 -2.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6890 -2.0792 -1.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2414 -1.7754 -2.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1352 -0.3847 -2.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6740 -2.2785 -1.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2464 -2.0087 -0.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2068 -1.4828 1.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1500 -0.1255 2.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4639 -1.6803 1.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8067 -1.8524 -0.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4553 -1.2823 -0.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8885 0.3091 -1.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0569 -1.6826 1.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8799 -0.8465 2.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6311 -0.2102 2.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 6 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 1 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 27 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 1 0 0 0 34 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 1 0 0 0 39 15 1 0 0 0 0 39 18 1 0 0 0 0 36 20 1 0 0 0 0 34 23 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 5 44 1 6 0 0 0 6 45 1 0 0 0 0 6 46 1 0 0 0 0 7 47 1 0 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 9 50 1 0 0 0 0 12 51 1 0 0 0 0 13 52 1 1 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 15 56 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 19 61 1 0 0 0 0 19 62 1 0 0 0 0 19 63 1 0 0 0 0 21 64 1 0 0 0 0 22 65 1 0 0 0 0 22 66 1 0 0 0 0 23 67 1 6 0 0 0 25 68 1 0 0 0 0 25 69 1 0 0 0 0 25 70 1 0 0 0 0 26 71 1 0 0 0 0 26 72 1 0 0 0 0 26 73 1 0 0 0 0 27 74 1 6 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 32 78 1 0 0 0 0 32 79 1 0 0 0 0 33 80 1 0 0 0 0 33 81 1 0 0 0 0 35 82 1 0 0 0 0 35 83 1 0 0 0 0 35 84 1 0 0 0 0 37 85 1 0 0 0 0 38 86 1 0 0 0 0 38 87 1 0 0 0 0 40 88 1 0 0 0 0 40 89 1 0 0 0 0 40 90 1 0 0 0 0 M END 3D MOL for NP0015063 ((22S,24E)-3β,22-diacetoxylanosta-7,9(11),24-trien-26-oic acid)RDKit 3D 90 93 0 0 0 0 0 0 0 0999 V2000 -6.8533 -3.5708 1.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5335 -3.0246 0.7846 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6071 -3.7864 0.4389 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3107 -1.6871 0.8110 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0696 -1.0472 0.4673 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2762 -0.1766 -0.7502 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3177 0.8738 -0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4136 0.9315 -1.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6821 -0.0261 -2.3267 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3763 1.9810 -0.8995 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1816 2.8043 0.0285 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5576 2.1148 -1.6161 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5074 -0.3258 1.6582 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3116 -1.3647 2.7458 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3800 0.5513 1.3932 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9364 1.2986 2.6912 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5861 1.8865 2.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3070 1.4445 0.9566 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8214 2.4390 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1122 1.1453 0.7036 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0282 2.0598 1.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4704 1.8519 0.8643 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6545 0.8523 -0.2572 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0722 0.6994 -0.6785 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9882 0.1592 0.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5744 2.1308 -0.9585 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1410 -0.0570 -1.9700 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3281 -0.8379 -1.9492 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3571 -0.7025 -2.8434 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5965 -1.5431 -2.7939 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2743 0.1553 -3.7467 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9198 -0.9111 -2.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3593 -1.4774 -0.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9279 -0.4466 0.0376 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2684 -0.9235 1.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4969 -0.1060 0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6107 -0.9086 -0.4575 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8386 -0.4728 -0.3817 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0570 0.0873 0.9571 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2946 -0.7146 2.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8728 -4.6764 0.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9250 -3.4977 2.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6993 -3.0692 0.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4213 -1.8813 0.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3859 0.4038 -1.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5586 -0.7712 -1.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1560 1.5772 0.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7066 0.1750 -2.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6059 -1.0569 -1.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9188 0.0170 -3.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4139 2.3725 -1.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3473 0.3227 2.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3610 -1.8018 2.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1319 -0.9194 3.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7189 -2.2276 2.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7154 1.3744 0.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9856 0.6811 3.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7061 2.1138 2.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6980 3.0114 2.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1985 1.6237 3.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5499 2.1651 -0.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0455 2.8919 -0.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2569 3.3356 0.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6675 2.9643 1.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0531 1.6439 1.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8685 2.8288 0.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1093 1.2958 -1.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6483 0.4267 1.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2307 -0.9170 0.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9954 0.6658 0.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7373 2.6942 -1.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4112 2.1143 -1.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8426 2.5465 0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1840 0.6642 -2.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6498 -2.2228 -3.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4547 -0.8448 -2.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6890 -2.0792 -1.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2414 -1.7754 -2.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1352 -0.3847 -2.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6740 -2.2785 -1.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2464 -2.0087 -0.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2068 -1.4828 1.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1500 -0.1255 2.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4639 -1.6803 1.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8067 -1.8524 -0.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4553 -1.2823 -0.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8885 0.3091 -1.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0569 -1.6826 1.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8799 -0.8465 2.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6311 -0.2102 2.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 10 12 1 0 5 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 6 18 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 1 24 26 1 0 24 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 29 31 2 0 27 32 1 0 32 33 1 0 33 34 1 0 34 35 1 1 34 36 1 0 36 37 2 0 37 38 1 0 38 39 1 0 39 40 1 1 39 15 1 0 39 18 1 0 36 20 1 0 34 23 1 0 1 41 1 0 1 42 1 0 1 43 1 0 5 44 1 6 6 45 1 0 6 46 1 0 7 47 1 0 9 48 1 0 9 49 1 0 9 50 1 0 12 51 1 0 13 52 1 1 14 53 1 0 14 54 1 0 14 55 1 0 15 56 1 6 16 57 1 0 16 58 1 0 17 59 1 0 17 60 1 0 19 61 1 0 19 62 1 0 19 63 1 0 21 64 1 0 22 65 1 0 22 66 1 0 23 67 1 6 25 68 1 0 25 69 1 0 25 70 1 0 26 71 1 0 26 72 1 0 26 73 1 0 27 74 1 6 30 75 1 0 30 76 1 0 30 77 1 0 32 78 1 0 32 79 1 0 33 80 1 0 33 81 1 0 35 82 1 0 35 83 1 0 35 84 1 0 37 85 1 0 38 86 1 0 38 87 1 0 40 88 1 0 40 89 1 0 40 90 1 0 M END 3D SDF for NP0015063 ((22S,24E)-3β,22-diacetoxylanosta-7,9(11),24-trien-26-oic acid)Mrv1652307042107093D 90 93 0 0 0 0 999 V2000 -6.8533 -3.5708 1.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5335 -3.0246 0.7846 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6071 -3.7864 0.4389 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3107 -1.6871 0.8110 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0696 -1.0472 0.4673 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2762 -0.1766 -0.7502 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3177 0.8738 -0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4136 0.9315 -1.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6821 -0.0261 -2.3267 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3763 1.9810 -0.8995 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1816 2.8043 0.0285 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5576 2.1148 -1.6161 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5074 -0.3258 1.6582 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3116 -1.3647 2.7458 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3800 0.5513 1.3932 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9364 1.2986 2.6912 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5861 1.8865 2.3626 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3070 1.4445 0.9566 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8214 2.4390 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1122 1.1453 0.7036 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0282 2.0598 1.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4704 1.8519 0.8643 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6545 0.8523 -0.2572 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0722 0.6994 -0.6785 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9882 0.1592 0.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5744 2.1308 -0.9585 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1410 -0.0570 -1.9700 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3281 -0.8379 -1.9492 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3571 -0.7025 -2.8434 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5965 -1.5431 -2.7939 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2743 0.1553 -3.7467 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9198 -0.9111 -2.2148 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3593 -1.4774 -0.9290 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9279 -0.4466 0.0376 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2684 -0.9235 1.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4969 -0.1060 0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6107 -0.9086 -0.4575 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8386 -0.4728 -0.3817 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0570 0.0873 0.9571 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2946 -0.7146 2.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8728 -4.6764 0.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9250 -3.4977 2.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6993 -3.0692 0.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4213 -1.8813 0.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3859 0.4038 -1.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5586 -0.7712 -1.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1560 1.5772 0.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7066 0.1750 -2.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6059 -1.0569 -1.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9188 0.0170 -3.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4139 2.3725 -1.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3473 0.3227 2.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3610 -1.8018 2.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1319 -0.9194 3.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7189 -2.2276 2.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7154 1.3744 0.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9856 0.6811 3.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7061 2.1138 2.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6980 3.0114 2.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1985 1.6237 3.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5499 2.1651 -0.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0455 2.8919 -0.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2569 3.3356 0.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6675 2.9643 1.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0531 1.6439 1.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8685 2.8288 0.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1093 1.2958 -1.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6483 0.4267 1.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2307 -0.9170 0.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9954 0.6658 0.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7373 2.6942 -1.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4112 2.1143 -1.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8426 2.5465 0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1840 0.6642 -2.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6498 -2.2228 -3.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4547 -0.8448 -2.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6890 -2.0792 -1.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2414 -1.7754 -2.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1352 -0.3847 -2.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6740 -2.2785 -1.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2464 -2.0087 -0.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2068 -1.4828 1.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1500 -0.1255 2.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4639 -1.6803 1.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8067 -1.8524 -0.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4553 -1.2823 -0.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8885 0.3091 -1.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0569 -1.6826 1.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8799 -0.8465 2.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6311 -0.2102 2.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 6 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 1 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 27 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 1 0 0 0 34 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 1 0 0 0 39 15 1 0 0 0 0 39 18 1 0 0 0 0 36 20 1 0 0 0 0 34 23 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 5 44 1 6 0 0 0 6 45 1 0 0 0 0 6 46 1 0 0 0 0 7 47 1 0 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 9 50 1 0 0 0 0 12 51 1 0 0 0 0 13 52 1 1 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 15 56 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 19 61 1 0 0 0 0 19 62 1 0 0 0 0 19 63 1 0 0 0 0 21 64 1 0 0 0 0 22 65 1 0 0 0 0 22 66 1 0 0 0 0 23 67 1 6 0 0 0 25 68 1 0 0 0 0 25 69 1 0 0 0 0 25 70 1 0 0 0 0 26 71 1 0 0 0 0 26 72 1 0 0 0 0 26 73 1 0 0 0 0 27 74 1 6 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 32 78 1 0 0 0 0 32 79 1 0 0 0 0 33 80 1 0 0 0 0 33 81 1 0 0 0 0 35 82 1 0 0 0 0 35 83 1 0 0 0 0 35 84 1 0 0 0 0 37 85 1 0 0 0 0 38 86 1 0 0 0 0 38 87 1 0 0 0 0 40 88 1 0 0 0 0 40 89 1 0 0 0 0 40 90 1 0 0 0 0 M END > <DATABASE_ID> NP0015063 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)C(=C(/[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C3=C([H])C([H])([H])[C@]4([H])[C@](C3=C([H])C([H])([H])[C@]12C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C4(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C34H50O6/c1-20(30(37)38)10-12-27(39-22(3)35)21(2)24-14-18-34(9)26-11-13-28-31(5,6)29(40-23(4)36)16-17-32(28,7)25(26)15-19-33(24,34)8/h10-11,15,21,24,27-29H,12-14,16-19H2,1-9H3,(H,37,38)/b20-10+/t21-,24+,27-,28-,29-,32+,33+,34-/m0/s1 > <INCHI_KEY> RXLRLJSRXDHQCH-AERNORENSA-N > <FORMULA> C34H50O6 > <MOLECULAR_WEIGHT> 554.768 > <EXACT_MASS> 554.36073933 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 90 > <JCHEM_AVERAGE_POLARIZABILITY> 64.62726281855784 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2E,5S,6S)-5-(acetyloxy)-6-[(2S,5S,7R,11R,14R,15R)-5-(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enoic acid > <ALOGPS_LOGP> 7.42 > <JCHEM_LOGP> 6.1099294870000005 > <ALOGPS_LOGS> -6.07 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.595150416662756 > <JCHEM_PKA_STRONGEST_BASIC> -6.702791367920366 > <JCHEM_POLAR_SURFACE_AREA> 89.9 > <JCHEM_REFRACTIVITY> 157.27400000000003 > <JCHEM_ROTATABLE_BOND_COUNT> 9 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 4.70e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> (2E,5S,6S)-5-(acetyloxy)-6-[(2S,5S,7R,11R,14R,15R)-5-(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0015063 ((22S,24E)-3β,22-diacetoxylanosta-7,9(11),24-trien-26-oic acid)RDKit 3D 90 93 0 0 0 0 0 0 0 0999 V2000 -6.8533 -3.5708 1.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5335 -3.0246 0.7846 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6071 -3.7864 0.4389 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3107 -1.6871 0.8110 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0696 -1.0472 0.4673 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2762 -0.1766 -0.7502 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3177 0.8738 -0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4136 0.9315 -1.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6821 -0.0261 -2.3267 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3763 1.9810 -0.8995 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1816 2.8043 0.0285 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5576 2.1148 -1.6161 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5074 -0.3258 1.6582 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3116 -1.3647 2.7458 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3800 0.5513 1.3932 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9364 1.2986 2.6912 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5861 1.8865 2.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3070 1.4445 0.9566 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8214 2.4390 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1122 1.1453 0.7036 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0282 2.0598 1.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4704 1.8519 0.8643 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6545 0.8523 -0.2572 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0722 0.6994 -0.6785 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9882 0.1592 0.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5744 2.1308 -0.9585 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1410 -0.0570 -1.9700 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3281 -0.8379 -1.9492 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3571 -0.7025 -2.8434 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5965 -1.5431 -2.7939 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2743 0.1553 -3.7467 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9198 -0.9111 -2.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3593 -1.4774 -0.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9279 -0.4466 0.0376 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2684 -0.9235 1.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4969 -0.1060 0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6107 -0.9086 -0.4575 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8386 -0.4728 -0.3817 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0570 0.0873 0.9571 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2946 -0.7146 2.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8728 -4.6764 0.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9250 -3.4977 2.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6993 -3.0692 0.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4213 -1.8813 0.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3859 0.4038 -1.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5586 -0.7712 -1.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1560 1.5772 0.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7066 0.1750 -2.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6059 -1.0569 -1.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9188 0.0170 -3.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4139 2.3725 -1.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3473 0.3227 2.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3610 -1.8018 2.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1319 -0.9194 3.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7189 -2.2276 2.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7154 1.3744 0.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9856 0.6811 3.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7061 2.1138 2.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6980 3.0114 2.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1985 1.6237 3.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5499 2.1651 -0.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0455 2.8919 -0.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2569 3.3356 0.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6675 2.9643 1.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0531 1.6439 1.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8685 2.8288 0.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1093 1.2958 -1.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6483 0.4267 1.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2307 -0.9170 0.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9954 0.6658 0.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7373 2.6942 -1.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4112 2.1143 -1.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8426 2.5465 0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1840 0.6642 -2.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6498 -2.2228 -3.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4547 -0.8448 -2.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6890 -2.0792 -1.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2414 -1.7754 -2.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1352 -0.3847 -2.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6740 -2.2785 -1.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2464 -2.0087 -0.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2068 -1.4828 1.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1500 -0.1255 2.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4639 -1.6803 1.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8067 -1.8524 -0.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4553 -1.2823 -0.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8885 0.3091 -1.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0569 -1.6826 1.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8799 -0.8465 2.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6311 -0.2102 2.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 10 12 1 0 5 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 6 18 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 1 24 26 1 0 24 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 29 31 2 0 27 32 1 0 32 33 1 0 33 34 1 0 34 35 1 1 34 36 1 0 36 37 2 0 37 38 1 0 38 39 1 0 39 40 1 1 39 15 1 0 39 18 1 0 36 20 1 0 34 23 1 0 1 41 1 0 1 42 1 0 1 43 1 0 5 44 1 6 6 45 1 0 6 46 1 0 7 47 1 0 9 48 1 0 9 49 1 0 9 50 1 0 12 51 1 0 13 52 1 1 14 53 1 0 14 54 1 0 14 55 1 0 15 56 1 6 16 57 1 0 16 58 1 0 17 59 1 0 17 60 1 0 19 61 1 0 19 62 1 0 19 63 1 0 21 64 1 0 22 65 1 0 22 66 1 0 23 67 1 6 25 68 1 0 25 69 1 0 25 70 1 0 26 71 1 0 26 72 1 0 26 73 1 0 27 74 1 6 30 75 1 0 30 76 1 0 30 77 1 0 32 78 1 0 32 79 1 0 33 80 1 0 33 81 1 0 35 82 1 0 35 83 1 0 35 84 1 0 37 85 1 0 38 86 1 0 38 87 1 0 40 88 1 0 40 89 1 0 40 90 1 0 M END PDB for NP0015063 ((22S,24E)-3β,22-diacetoxylanosta-7,9(11),24-trien-26-oic acid)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -6.853 -3.571 1.160 0.00 0.00 C+0 HETATM 2 C UNK 0 -5.534 -3.025 0.785 0.00 0.00 C+0 HETATM 3 O UNK 0 -4.607 -3.786 0.439 0.00 0.00 O+0 HETATM 4 O UNK 0 -5.311 -1.687 0.811 0.00 0.00 O+0 HETATM 5 C UNK 0 -4.070 -1.047 0.467 0.00 0.00 C+0 HETATM 6 C UNK 0 -4.276 -0.177 -0.750 0.00 0.00 C+0 HETATM 7 C UNK 0 -5.318 0.874 -0.488 0.00 0.00 C+0 HETATM 8 C UNK 0 -6.414 0.932 -1.216 0.00 0.00 C+0 HETATM 9 C UNK 0 -6.682 -0.026 -2.327 0.00 0.00 C+0 HETATM 10 C UNK 0 -7.376 1.981 -0.900 0.00 0.00 C+0 HETATM 11 O UNK 0 -7.182 2.804 0.029 0.00 0.00 O+0 HETATM 12 O UNK 0 -8.558 2.115 -1.616 0.00 0.00 O+0 HETATM 13 C UNK 0 -3.507 -0.326 1.658 0.00 0.00 C+0 HETATM 14 C UNK 0 -3.312 -1.365 2.746 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.380 0.551 1.393 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.936 1.299 2.691 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.586 1.887 2.363 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.307 1.444 0.957 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.821 2.439 0.017 0.00 0.00 C+0 HETATM 20 C UNK 0 1.112 1.145 0.704 0.00 0.00 C+0 HETATM 21 C UNK 0 2.028 2.060 1.075 0.00 0.00 C+0 HETATM 22 C UNK 0 3.470 1.852 0.864 0.00 0.00 C+0 HETATM 23 C UNK 0 3.655 0.852 -0.257 0.00 0.00 C+0 HETATM 24 C UNK 0 5.072 0.699 -0.679 0.00 0.00 C+0 HETATM 25 C UNK 0 5.988 0.159 0.383 0.00 0.00 C+0 HETATM 26 C UNK 0 5.574 2.131 -0.959 0.00 0.00 C+0 HETATM 27 C UNK 0 5.141 -0.057 -1.970 0.00 0.00 C+0 HETATM 28 O UNK 0 6.328 -0.838 -1.949 0.00 0.00 O+0 HETATM 29 C UNK 0 7.357 -0.703 -2.843 0.00 0.00 C+0 HETATM 30 C UNK 0 8.597 -1.543 -2.794 0.00 0.00 C+0 HETATM 31 O UNK 0 7.274 0.155 -3.747 0.00 0.00 O+0 HETATM 32 C UNK 0 3.920 -0.911 -2.215 0.00 0.00 C+0 HETATM 33 C UNK 0 3.359 -1.477 -0.929 0.00 0.00 C+0 HETATM 34 C UNK 0 2.928 -0.447 0.038 0.00 0.00 C+0 HETATM 35 C UNK 0 3.268 -0.924 1.463 0.00 0.00 C+0 HETATM 36 C UNK 0 1.497 -0.106 0.071 0.00 0.00 C+0 HETATM 37 C UNK 0 0.611 -0.909 -0.458 0.00 0.00 C+0 HETATM 38 C UNK 0 -0.839 -0.473 -0.382 0.00 0.00 C+0 HETATM 39 C UNK 0 -1.057 0.087 0.957 0.00 0.00 C+0 HETATM 40 C UNK 0 -0.295 -0.715 2.009 0.00 0.00 C+0 HETATM 41 H UNK 0 -6.873 -4.676 0.941 0.00 0.00 H+0 HETATM 42 H UNK 0 -6.925 -3.498 2.284 0.00 0.00 H+0 HETATM 43 H UNK 0 -7.699 -3.069 0.664 0.00 0.00 H+0 HETATM 44 H UNK 0 -3.421 -1.881 0.203 0.00 0.00 H+0 HETATM 45 H UNK 0 -3.386 0.404 -1.038 0.00 0.00 H+0 HETATM 46 H UNK 0 -4.559 -0.771 -1.642 0.00 0.00 H+0 HETATM 47 H UNK 0 -5.156 1.577 0.302 0.00 0.00 H+0 HETATM 48 H UNK 0 -7.707 0.175 -2.694 0.00 0.00 H+0 HETATM 49 H UNK 0 -6.606 -1.057 -1.880 0.00 0.00 H+0 HETATM 50 H UNK 0 -5.919 0.017 -3.115 0.00 0.00 H+0 HETATM 51 H UNK 0 -9.414 2.373 -1.111 0.00 0.00 H+0 HETATM 52 H UNK 0 -4.347 0.323 2.050 0.00 0.00 H+0 HETATM 53 H UNK 0 -4.361 -1.802 2.867 0.00 0.00 H+0 HETATM 54 H UNK 0 -3.132 -0.919 3.729 0.00 0.00 H+0 HETATM 55 H UNK 0 -2.719 -2.228 2.463 0.00 0.00 H+0 HETATM 56 H UNK 0 -2.715 1.374 0.728 0.00 0.00 H+0 HETATM 57 H UNK 0 -1.986 0.681 3.570 0.00 0.00 H+0 HETATM 58 H UNK 0 -2.706 2.114 2.846 0.00 0.00 H+0 HETATM 59 H UNK 0 -0.698 3.011 2.391 0.00 0.00 H+0 HETATM 60 H UNK 0 0.199 1.624 3.096 0.00 0.00 H+0 HETATM 61 H UNK 0 -1.550 2.165 -0.731 0.00 0.00 H+0 HETATM 62 H UNK 0 0.046 2.892 -0.552 0.00 0.00 H+0 HETATM 63 H UNK 0 -1.257 3.336 0.553 0.00 0.00 H+0 HETATM 64 H UNK 0 1.668 2.964 1.541 0.00 0.00 H+0 HETATM 65 H UNK 0 4.053 1.644 1.760 0.00 0.00 H+0 HETATM 66 H UNK 0 3.869 2.829 0.459 0.00 0.00 H+0 HETATM 67 H UNK 0 3.109 1.296 -1.142 0.00 0.00 H+0 HETATM 68 H UNK 0 5.648 0.427 1.404 0.00 0.00 H+0 HETATM 69 H UNK 0 6.231 -0.917 0.270 0.00 0.00 H+0 HETATM 70 H UNK 0 6.995 0.666 0.291 0.00 0.00 H+0 HETATM 71 H UNK 0 4.737 2.694 -1.416 0.00 0.00 H+0 HETATM 72 H UNK 0 6.411 2.114 -1.666 0.00 0.00 H+0 HETATM 73 H UNK 0 5.843 2.547 0.034 0.00 0.00 H+0 HETATM 74 H UNK 0 5.184 0.664 -2.811 0.00 0.00 H+0 HETATM 75 H UNK 0 8.650 -2.223 -3.672 0.00 0.00 H+0 HETATM 76 H UNK 0 9.455 -0.845 -2.880 0.00 0.00 H+0 HETATM 77 H UNK 0 8.689 -2.079 -1.829 0.00 0.00 H+0 HETATM 78 H UNK 0 4.241 -1.775 -2.833 0.00 0.00 H+0 HETATM 79 H UNK 0 3.135 -0.385 -2.797 0.00 0.00 H+0 HETATM 80 H UNK 0 2.674 -2.279 -1.185 0.00 0.00 H+0 HETATM 81 H UNK 0 4.246 -2.009 -0.452 0.00 0.00 H+0 HETATM 82 H UNK 0 4.207 -1.483 1.494 0.00 0.00 H+0 HETATM 83 H UNK 0 3.150 -0.126 2.196 0.00 0.00 H+0 HETATM 84 H UNK 0 2.464 -1.680 1.706 0.00 0.00 H+0 HETATM 85 H UNK 0 0.807 -1.852 -0.942 0.00 0.00 H+0 HETATM 86 H UNK 0 -1.455 -1.282 -0.740 0.00 0.00 H+0 HETATM 87 H UNK 0 -0.889 0.309 -1.192 0.00 0.00 H+0 HETATM 88 H UNK 0 0.057 -1.683 1.592 0.00 0.00 H+0 HETATM 89 H UNK 0 -0.880 -0.847 2.939 0.00 0.00 H+0 HETATM 90 H UNK 0 0.631 -0.210 2.356 0.00 0.00 H+0 CONECT 1 2 41 42 43 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 CONECT 5 4 6 13 44 CONECT 6 5 7 45 46 CONECT 7 6 8 47 CONECT 8 7 9 10 CONECT 9 8 48 49 50 CONECT 10 8 11 12 CONECT 11 10 CONECT 12 10 51 CONECT 13 5 14 15 52 CONECT 14 13 53 54 55 CONECT 15 13 16 39 56 CONECT 16 15 17 57 58 CONECT 17 16 18 59 60 CONECT 18 17 19 20 39 CONECT 19 18 61 62 63 CONECT 20 18 21 36 CONECT 21 20 22 64 CONECT 22 21 23 65 66 CONECT 23 22 24 34 67 CONECT 24 23 25 26 27 CONECT 25 24 68 69 70 CONECT 26 24 71 72 73 CONECT 27 24 28 32 74 CONECT 28 27 29 CONECT 29 28 30 31 CONECT 30 29 75 76 77 CONECT 31 29 CONECT 32 27 33 78 79 CONECT 33 32 34 80 81 CONECT 34 33 35 36 23 CONECT 35 34 82 83 84 CONECT 36 34 37 20 CONECT 37 36 38 85 CONECT 38 37 39 86 87 CONECT 39 38 40 15 18 CONECT 40 39 88 89 90 CONECT 41 1 CONECT 42 1 CONECT 43 1 CONECT 44 5 CONECT 45 6 CONECT 46 6 CONECT 47 7 CONECT 48 9 CONECT 49 9 CONECT 50 9 CONECT 51 12 CONECT 52 13 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 19 CONECT 62 19 CONECT 63 19 CONECT 64 21 CONECT 65 22 CONECT 66 22 CONECT 67 23 CONECT 68 25 CONECT 69 25 CONECT 70 25 CONECT 71 26 CONECT 72 26 CONECT 73 26 CONECT 74 27 CONECT 75 30 CONECT 76 30 CONECT 77 30 CONECT 78 32 CONECT 79 32 CONECT 80 33 CONECT 81 33 CONECT 82 35 CONECT 83 35 CONECT 84 35 CONECT 85 37 CONECT 86 38 CONECT 87 38 CONECT 88 40 CONECT 89 40 CONECT 90 40 MASTER 0 0 0 0 0 0 0 0 90 0 186 0 END SMILES for NP0015063 ((22S,24E)-3β,22-diacetoxylanosta-7,9(11),24-trien-26-oic acid)[H]OC(=O)C(=C(/[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C3=C([H])C([H])([H])[C@]4([H])[C@](C3=C([H])C([H])([H])[C@]12C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C4(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H] INCHI for NP0015063 ((22S,24E)-3β,22-diacetoxylanosta-7,9(11),24-trien-26-oic acid)InChI=1S/C34H50O6/c1-20(30(37)38)10-12-27(39-22(3)35)21(2)24-14-18-34(9)26-11-13-28-31(5,6)29(40-23(4)36)16-17-32(28,7)25(26)15-19-33(24,34)8/h10-11,15,21,24,27-29H,12-14,16-19H2,1-9H3,(H,37,38)/b20-10+/t21-,24+,27-,28-,29-,32+,33+,34-/m0/s1 3D Structure for NP0015063 ((22S,24E)-3β,22-diacetoxylanosta-7,9(11),24-trien-26-oic acid) | 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Synonyms |
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Chemical Formula | C34H50O6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 554.7680 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 554.36074 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2E,5S,6S)-5-(acetyloxy)-6-[(2S,5S,7R,11R,14R,15R)-5-(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2E,5S,6S)-5-(acetyloxy)-6-[(2S,5S,7R,11R,14R,15R)-5-(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | C[C@H]([C@H](C\C=C(/C)C(O)=O)OC(C)=O)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@H](CC[C@]4(C)C3=CC[C@]12C)OC(C)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C34H50O6/c1-20(30(37)38)10-12-27(39-22(3)35)21(2)24-14-18-34(9)26-11-13-28-31(5,6)29(40-23(4)36)16-17-32(28,7)25(26)15-19-33(24,34)8/h10-11,15,21,24,27-29H,12-14,16-19H2,1-9H3,(H,37,38)/b20-10+/t21-,24+,27-,28-,29-,32+,33+,34-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | RXLRLJSRXDHQCH-AERNORENSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA021827 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 58914778 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 127032440 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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