Showing NP-Card for 3beta-hydroxy-29-norcycloart-24-one (NP0025657)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 17:43:39 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:50:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0025657 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 3beta-hydroxy-29-norcycloart-24-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 3beta-hydroxy-29-norcycloart-24-one is found in Artemisia caruifolia. It was first documented in 2001 (Ma, C.-m., et al.). Based on a literature review very few articles have been published on 3beta-Hydroxy-29-nor-5alpha-cycloartane-24-one. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0025657 (3beta-hydroxy-29-norcycloart-24-one)Mrv1652306192119433D 79 83 0 0 0 0 999 V2000 -1.4148 2.1958 -6.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6572 3.0522 -5.7879 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1378 3.6827 -7.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3688 4.1513 -4.7724 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3570 4.8508 -4.8422 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3875 4.3701 -3.6711 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3225 3.2904 -2.5893 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9532 3.1434 -1.8662 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6145 4.4396 -1.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9778 1.9104 -0.9099 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3096 0.5898 -1.6638 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5498 -0.5503 -0.9691 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0401 0.0531 0.3516 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2118 -0.0606 1.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2381 -0.6280 0.9084 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0017 -2.0441 1.4506 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3116 -2.6654 1.9257 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8166 -1.9403 3.1774 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1986 -2.4397 3.6748 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2495 -3.9620 3.8558 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5539 -1.7345 5.0050 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8696 -2.0952 5.4245 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4809 -0.2104 4.8998 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1368 0.2615 4.3524 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8551 -0.4152 3.0194 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5065 0.2137 1.8153 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9882 0.2643 1.9276 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3578 1.6157 2.2748 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4339 2.3471 1.1753 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7019 1.5229 -0.0897 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5495 1.6334 -1.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5916 2.7807 -6.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6291 1.3672 -6.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0639 1.7729 -5.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4508 2.4081 -5.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3731 4.3367 -7.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3866 2.9131 -7.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0323 4.2918 -6.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3835 4.3792 -4.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2437 5.3705 -3.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5981 2.3387 -3.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1006 3.5008 -1.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1849 2.9763 -2.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6481 5.3096 -1.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3120 4.6154 -0.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6015 4.4197 -0.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7950 2.1046 -0.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0110 0.6313 -2.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3890 0.4018 -1.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1935 -1.4251 -0.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7204 -0.8797 -1.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0933 0.5185 1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5571 -1.0978 1.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9307 0.2589 2.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9171 -0.7621 0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7039 -2.0388 2.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4297 -2.6749 0.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1234 -3.7202 2.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0594 -2.6417 1.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0831 -2.1539 3.9698 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9657 -2.1811 2.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1316 -4.4796 2.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4598 -4.3056 4.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2115 -4.2818 4.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 -2.0700 5.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4880 -1.8241 4.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6638 0.2369 5.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2931 0.1502 4.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1680 1.3520 4.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3336 0.0209 5.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9657 -0.4317 1.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0613 1.1394 1.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2987 1.4684 3.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1295 2.3136 2.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3796 2.6942 1.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1121 3.2643 0.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7218 2.6678 -1.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4717 1.3247 -0.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4536 1.0362 -1.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 18 17 1 0 0 0 0 13 12 1 0 0 0 0 12 11 1 0 0 0 0 11 10 1 0 0 0 0 10 30 1 0 0 0 0 17 16 1 0 0 0 0 21 22 1 0 0 0 0 16 15 1 0 0 0 0 25 26 1 6 0 0 0 27 15 1 0 0 0 0 30 31 1 6 0 0 0 19 18 1 0 0 0 0 10 8 1 0 0 0 0 25 24 1 0 0 0 0 8 7 1 0 0 0 0 25 18 1 0 0 0 0 19 20 1 0 0 0 0 18 60 1 1 0 0 0 27 28 1 1 0 0 0 13 14 1 1 0 0 0 27 26 1 0 0 0 0 15 13 1 0 0 0 0 15 55 1 6 0 0 0 30 29 1 0 0 0 0 7 6 1 0 0 0 0 29 28 1 0 0 0 0 6 4 1 0 0 0 0 30 13 1 0 0 0 0 4 2 1 0 0 0 0 23 21 1 0 0 0 0 4 5 2 0 0 0 0 23 24 1 0 0 0 0 2 1 1 0 0 0 0 21 19 1 0 0 0 0 2 3 1 0 0 0 0 25 27 1 0 0 0 0 8 9 1 0 0 0 0 23 67 1 0 0 0 0 23 68 1 0 0 0 0 21 65 1 1 0 0 0 19 61 1 6 0 0 0 24 69 1 0 0 0 0 24 70 1 0 0 0 0 17 58 1 0 0 0 0 17 59 1 0 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 10 47 1 1 0 0 0 22 66 1 0 0 0 0 26 71 1 0 0 0 0 26 72 1 0 0 0 0 31 77 1 0 0 0 0 31 78 1 0 0 0 0 31 79 1 0 0 0 0 8 43 1 6 0 0 0 7 41 1 0 0 0 0 7 42 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 14 52 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 6 39 1 0 0 0 0 6 40 1 0 0 0 0 2 35 1 1 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 3 38 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 NP0025657 (3beta-hydroxy-29-norcycloart-24-one)RDKit 3D 79 83 0 0 0 0 0 0 0 0999 V2000 -1.4148 2.1958 -6.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6572 3.0522 -5.7879 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1378 3.6827 -7.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3688 4.1513 -4.7724 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3570 4.8508 -4.8422 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3875 4.3701 -3.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3225 3.2904 -2.5893 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9532 3.1434 -1.8662 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6145 4.4396 -1.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9778 1.9104 -0.9099 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3096 0.5898 -1.6638 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5498 -0.5503 -0.9691 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0401 0.0531 0.3516 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2118 -0.0606 1.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2381 -0.6280 0.9084 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0017 -2.0441 1.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3116 -2.6654 1.9257 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8166 -1.9403 3.1774 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1986 -2.4397 3.6748 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2495 -3.9620 3.8558 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5539 -1.7345 5.0050 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8696 -2.0952 5.4245 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4809 -0.2104 4.8998 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1368 0.2615 4.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8551 -0.4152 3.0194 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5065 0.2137 1.8153 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9882 0.2643 1.9276 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3578 1.6157 2.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4339 2.3471 1.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7019 1.5229 -0.0897 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5495 1.6334 -1.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5916 2.7807 -6.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6291 1.3672 -6.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0639 1.7729 -5.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4508 2.4081 -5.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3731 4.3367 -7.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3866 2.9131 -7.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0323 4.2918 -6.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3835 4.3792 -4.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2437 5.3705 -3.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5981 2.3387 -3.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1006 3.5008 -1.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1849 2.9763 -2.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6481 5.3096 -1.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3120 4.6154 -0.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6015 4.4197 -0.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7950 2.1046 -0.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0110 0.6313 -2.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3890 0.4018 -1.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1935 -1.4251 -0.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7204 -0.8797 -1.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0933 0.5185 1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5571 -1.0978 1.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9307 0.2589 2.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9171 -0.7621 0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7039 -2.0388 2.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4297 -2.6749 0.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1234 -3.7202 2.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0594 -2.6417 1.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0831 -2.1539 3.9698 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9657 -2.1811 2.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1316 -4.4796 2.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4598 -4.3056 4.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2115 -4.2818 4.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 -2.0700 5.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4880 -1.8241 4.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6638 0.2369 5.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2931 0.1502 4.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1680 1.3520 4.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3336 0.0209 5.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9657 -0.4317 1.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0613 1.1394 1.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2987 1.4684 3.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1295 2.3136 2.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3796 2.6942 1.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1121 3.2643 0.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7218 2.6678 -1.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4717 1.3247 -0.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4536 1.0362 -1.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 18 17 1 0 13 12 1 0 12 11 1 0 11 10 1 0 10 30 1 0 17 16 1 0 21 22 1 0 16 15 1 0 25 26 1 6 27 15 1 0 30 31 1 6 19 18 1 0 10 8 1 0 25 24 1 0 8 7 1 0 25 18 1 0 19 20 1 0 18 60 1 1 27 28 1 1 13 14 1 1 27 26 1 0 15 13 1 0 15 55 1 6 30 29 1 0 7 6 1 0 29 28 1 0 6 4 1 0 30 13 1 0 4 2 1 0 23 21 1 0 4 5 2 0 23 24 1 0 2 1 1 0 21 19 1 0 2 3 1 0 25 27 1 0 8 9 1 0 23 67 1 0 23 68 1 0 21 65 1 1 19 61 1 6 24 69 1 0 24 70 1 0 17 58 1 0 17 59 1 0 16 56 1 0 16 57 1 0 29 75 1 0 29 76 1 0 28 73 1 0 28 74 1 0 12 50 1 0 12 51 1 0 11 48 1 0 11 49 1 0 10 47 1 1 22 66 1 0 26 71 1 0 26 72 1 0 31 77 1 0 31 78 1 0 31 79 1 0 8 43 1 6 7 41 1 0 7 42 1 0 20 62 1 0 20 63 1 0 20 64 1 0 14 52 1 0 14 53 1 0 14 54 1 0 6 39 1 0 6 40 1 0 2 35 1 1 1 32 1 0 1 33 1 0 1 34 1 0 3 36 1 0 3 37 1 0 3 38 1 0 9 44 1 0 9 45 1 0 9 46 1 0 M END 3D SDF for NP0025657 (3beta-hydroxy-29-norcycloart-24-one)Mrv1652306192119433D 79 83 0 0 0 0 999 V2000 -1.4148 2.1958 -6.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6572 3.0522 -5.7879 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1378 3.6827 -7.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3688 4.1513 -4.7724 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3570 4.8508 -4.8422 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3875 4.3701 -3.6711 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3225 3.2904 -2.5893 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9532 3.1434 -1.8662 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6145 4.4396 -1.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9778 1.9104 -0.9099 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3096 0.5898 -1.6638 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5498 -0.5503 -0.9691 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0401 0.0531 0.3516 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2118 -0.0606 1.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2381 -0.6280 0.9084 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0017 -2.0441 1.4506 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3116 -2.6654 1.9257 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8166 -1.9403 3.1774 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1986 -2.4397 3.6748 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2495 -3.9620 3.8558 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5539 -1.7345 5.0050 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8696 -2.0952 5.4245 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4809 -0.2104 4.8998 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1368 0.2615 4.3524 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8551 -0.4152 3.0194 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5065 0.2137 1.8153 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9882 0.2643 1.9276 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3578 1.6157 2.2748 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4339 2.3471 1.1753 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7019 1.5229 -0.0897 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5495 1.6334 -1.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5916 2.7807 -6.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6291 1.3672 -6.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0639 1.7729 -5.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4508 2.4081 -5.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3731 4.3367 -7.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3866 2.9131 -7.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0323 4.2918 -6.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3835 4.3792 -4.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2437 5.3705 -3.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5981 2.3387 -3.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1006 3.5008 -1.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1849 2.9763 -2.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6481 5.3096 -1.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3120 4.6154 -0.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6015 4.4197 -0.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7950 2.1046 -0.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0110 0.6313 -2.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3890 0.4018 -1.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1935 -1.4251 -0.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7204 -0.8797 -1.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0933 0.5185 1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5571 -1.0978 1.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9307 0.2589 2.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9171 -0.7621 0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7039 -2.0388 2.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4297 -2.6749 0.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1234 -3.7202 2.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0594 -2.6417 1.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0831 -2.1539 3.9698 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9657 -2.1811 2.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1316 -4.4796 2.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4598 -4.3056 4.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2115 -4.2818 4.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 -2.0700 5.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4880 -1.8241 4.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6638 0.2369 5.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2931 0.1502 4.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1680 1.3520 4.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3336 0.0209 5.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9657 -0.4317 1.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0613 1.1394 1.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2987 1.4684 3.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1295 2.3136 2.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3796 2.6942 1.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1121 3.2643 0.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7218 2.6678 -1.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4717 1.3247 -0.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4536 1.0362 -1.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 18 17 1 0 0 0 0 13 12 1 0 0 0 0 12 11 1 0 0 0 0 11 10 1 0 0 0 0 10 30 1 0 0 0 0 17 16 1 0 0 0 0 21 22 1 0 0 0 0 16 15 1 0 0 0 0 25 26 1 6 0 0 0 27 15 1 0 0 0 0 30 31 1 6 0 0 0 19 18 1 0 0 0 0 10 8 1 0 0 0 0 25 24 1 0 0 0 0 8 7 1 0 0 0 0 25 18 1 0 0 0 0 19 20 1 0 0 0 0 18 60 1 1 0 0 0 27 28 1 1 0 0 0 13 14 1 1 0 0 0 27 26 1 0 0 0 0 15 13 1 0 0 0 0 15 55 1 6 0 0 0 30 29 1 0 0 0 0 7 6 1 0 0 0 0 29 28 1 0 0 0 0 6 4 1 0 0 0 0 30 13 1 0 0 0 0 4 2 1 0 0 0 0 23 21 1 0 0 0 0 4 5 2 0 0 0 0 23 24 1 0 0 0 0 2 1 1 0 0 0 0 21 19 1 0 0 0 0 2 3 1 0 0 0 0 25 27 1 0 0 0 0 8 9 1 0 0 0 0 23 67 1 0 0 0 0 23 68 1 0 0 0 0 21 65 1 1 0 0 0 19 61 1 6 0 0 0 24 69 1 0 0 0 0 24 70 1 0 0 0 0 17 58 1 0 0 0 0 17 59 1 0 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 10 47 1 1 0 0 0 22 66 1 0 0 0 0 26 71 1 0 0 0 0 26 72 1 0 0 0 0 31 77 1 0 0 0 0 31 78 1 0 0 0 0 31 79 1 0 0 0 0 8 43 1 6 0 0 0 7 41 1 0 0 0 0 7 42 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 14 52 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 6 39 1 0 0 0 0 6 40 1 0 0 0 0 2 35 1 1 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 3 38 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> NP0025657 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]1([H])C([H])([H])C([H])([H])[C@]23C([H])([H])[C@]22C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@@]3([H])[C@]1([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C([H])(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C29H48O2/c1-18(2)23(30)9-7-19(3)21-11-13-27(6)25-10-8-22-20(4)24(31)12-14-28(22)17-29(25,28)16-15-26(21,27)5/h18-22,24-25,31H,7-17H2,1-6H3/t19-,20+,21-,22+,24+,25+,26-,27+,28-,29+/m1/s1 > <INCHI_KEY> ZRKCGAGDWUJBNN-HHJXGZOXSA-N > <FORMULA> C29H48O2 > <MOLECULAR_WEIGHT> 428.701 > <EXACT_MASS> 428.365430786 > <JCHEM_ACCEPTOR_COUNT> 2 > <JCHEM_ATOM_COUNT> 79 > <JCHEM_AVERAGE_POLARIZABILITY> 53.22782186150673 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (6R)-6-[(1S,3R,6S,7S,8S,11S,12S,15R,16R)-6-hydroxy-7,12,16-trimethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-15-yl]-2-methylheptan-3-one > <ALOGPS_LOGP> 5.30 > <JCHEM_LOGP> 6.6519904673333325 > <ALOGPS_LOGS> -6.74 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 18.892582276698388 > <JCHEM_PKA_STRONGEST_BASIC> -1.0961842969706366 > <JCHEM_POLAR_SURFACE_AREA> 37.3 > <JCHEM_REFRACTIVITY> 127.45239999999997 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 7.75e-05 g/l > <JCHEM_TRADITIONAL_IUPAC> (6R)-6-[(1S,3R,6S,7S,8S,11S,12S,15R,16R)-6-hydroxy-7,12,16-trimethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-15-yl]-2-methylheptan-3-one > <JCHEM_VEBER_RULE> 1 $$$$ 3D-SDF for NP0025657 (3beta-hydroxy-29-norcycloart-24-one)RDKit 3D 79 83 0 0 0 0 0 0 0 0999 V2000 -1.4148 2.1958 -6.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6572 3.0522 -5.7879 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1378 3.6827 -7.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3688 4.1513 -4.7724 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3570 4.8508 -4.8422 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3875 4.3701 -3.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3225 3.2904 -2.5893 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9532 3.1434 -1.8662 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6145 4.4396 -1.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9778 1.9104 -0.9099 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3096 0.5898 -1.6638 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5498 -0.5503 -0.9691 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0401 0.0531 0.3516 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2118 -0.0606 1.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2381 -0.6280 0.9084 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0017 -2.0441 1.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3116 -2.6654 1.9257 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8166 -1.9403 3.1774 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1986 -2.4397 3.6748 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2495 -3.9620 3.8558 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5539 -1.7345 5.0050 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8696 -2.0952 5.4245 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4809 -0.2104 4.8998 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1368 0.2615 4.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8551 -0.4152 3.0194 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5065 0.2137 1.8153 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9882 0.2643 1.9276 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3578 1.6157 2.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4339 2.3471 1.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7019 1.5229 -0.0897 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5495 1.6334 -1.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5916 2.7807 -6.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6291 1.3672 -6.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0639 1.7729 -5.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4508 2.4081 -5.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3731 4.3367 -7.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3866 2.9131 -7.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0323 4.2918 -6.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3835 4.3792 -4.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2437 5.3705 -3.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5981 2.3387 -3.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1006 3.5008 -1.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1849 2.9763 -2.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6481 5.3096 -1.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3120 4.6154 -0.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6015 4.4197 -0.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7950 2.1046 -0.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0110 0.6313 -2.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3890 0.4018 -1.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1935 -1.4251 -0.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7204 -0.8797 -1.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0933 0.5185 1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5571 -1.0978 1.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9307 0.2589 2.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9171 -0.7621 0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7039 -2.0388 2.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4297 -2.6749 0.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1234 -3.7202 2.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0594 -2.6417 1.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0831 -2.1539 3.9698 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9657 -2.1811 2.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1316 -4.4796 2.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4598 -4.3056 4.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2115 -4.2818 4.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 -2.0700 5.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4880 -1.8241 4.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6638 0.2369 5.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2931 0.1502 4.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1680 1.3520 4.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3336 0.0209 5.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9657 -0.4317 1.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0613 1.1394 1.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2987 1.4684 3.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1295 2.3136 2.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3796 2.6942 1.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1121 3.2643 0.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7218 2.6678 -1.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4717 1.3247 -0.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4536 1.0362 -1.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 18 17 1 0 13 12 1 0 12 11 1 0 11 10 1 0 10 30 1 0 17 16 1 0 21 22 1 0 16 15 1 0 25 26 1 6 27 15 1 0 30 31 1 6 19 18 1 0 10 8 1 0 25 24 1 0 8 7 1 0 25 18 1 0 19 20 1 0 18 60 1 1 27 28 1 1 13 14 1 1 27 26 1 0 15 13 1 0 15 55 1 6 30 29 1 0 7 6 1 0 29 28 1 0 6 4 1 0 30 13 1 0 4 2 1 0 23 21 1 0 4 5 2 0 23 24 1 0 2 1 1 0 21 19 1 0 2 3 1 0 25 27 1 0 8 9 1 0 23 67 1 0 23 68 1 0 21 65 1 1 19 61 1 6 24 69 1 0 24 70 1 0 17 58 1 0 17 59 1 0 16 56 1 0 16 57 1 0 29 75 1 0 29 76 1 0 28 73 1 0 28 74 1 0 12 50 1 0 12 51 1 0 11 48 1 0 11 49 1 0 10 47 1 1 22 66 1 0 26 71 1 0 26 72 1 0 31 77 1 0 31 78 1 0 31 79 1 0 8 43 1 6 7 41 1 0 7 42 1 0 20 62 1 0 20 63 1 0 20 64 1 0 14 52 1 0 14 53 1 0 14 54 1 0 6 39 1 0 6 40 1 0 2 35 1 1 1 32 1 0 1 33 1 0 1 34 1 0 3 36 1 0 3 37 1 0 3 38 1 0 9 44 1 0 9 45 1 0 9 46 1 0 M END PDB for NP0025657 (3beta-hydroxy-29-norcycloart-24-one)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 -1.415 2.196 -6.006 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.657 3.052 -5.788 0.00 0.00 C+0 HETATM 3 C UNK 0 -3.138 3.683 -7.089 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.369 4.151 -4.772 0.00 0.00 C+0 HETATM 5 O UNK 0 -1.357 4.851 -4.842 0.00 0.00 O+0 HETATM 6 C UNK 0 -3.388 4.370 -3.671 0.00 0.00 C+0 HETATM 7 C UNK 0 -3.322 3.290 -2.589 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.953 3.143 -1.866 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.615 4.440 -1.121 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.978 1.910 -0.910 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.310 0.590 -1.664 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.550 -0.550 -0.969 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.040 0.053 0.352 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.212 -0.061 1.376 0.00 0.00 C+0 HETATM 15 C UNK 0 0.238 -0.628 0.908 0.00 0.00 C+0 HETATM 16 C UNK 0 0.002 -2.044 1.451 0.00 0.00 C+0 HETATM 17 C UNK 0 1.312 -2.665 1.926 0.00 0.00 C+0 HETATM 18 C UNK 0 1.817 -1.940 3.177 0.00 0.00 C+0 HETATM 19 C UNK 0 3.199 -2.440 3.675 0.00 0.00 C+0 HETATM 20 C UNK 0 3.249 -3.962 3.856 0.00 0.00 C+0 HETATM 21 C UNK 0 3.554 -1.734 5.005 0.00 0.00 C+0 HETATM 22 O UNK 0 4.870 -2.095 5.425 0.00 0.00 O+0 HETATM 23 C UNK 0 3.481 -0.210 4.900 0.00 0.00 C+0 HETATM 24 C UNK 0 2.137 0.262 4.352 0.00 0.00 C+0 HETATM 25 C UNK 0 1.855 -0.415 3.019 0.00 0.00 C+0 HETATM 26 C UNK 0 2.506 0.214 1.815 0.00 0.00 C+0 HETATM 27 C UNK 0 0.988 0.264 1.928 0.00 0.00 C+0 HETATM 28 C UNK 0 0.358 1.616 2.275 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.434 2.347 1.175 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.702 1.523 -0.090 0.00 0.00 C+0 HETATM 31 C UNK 0 0.550 1.633 -1.012 0.00 0.00 C+0 HETATM 32 H UNK 0 -0.592 2.781 -6.431 0.00 0.00 H+0 HETATM 33 H UNK 0 -1.629 1.367 -6.689 0.00 0.00 H+0 HETATM 34 H UNK 0 -1.064 1.773 -5.058 0.00 0.00 H+0 HETATM 35 H UNK 0 -3.451 2.408 -5.394 0.00 0.00 H+0 HETATM 36 H UNK 0 -2.373 4.337 -7.523 0.00 0.00 H+0 HETATM 37 H UNK 0 -3.387 2.913 -7.827 0.00 0.00 H+0 HETATM 38 H UNK 0 -4.032 4.292 -6.919 0.00 0.00 H+0 HETATM 39 H UNK 0 -4.383 4.379 -4.129 0.00 0.00 H+0 HETATM 40 H UNK 0 -3.244 5.370 -3.252 0.00 0.00 H+0 HETATM 41 H UNK 0 -3.598 2.339 -3.055 0.00 0.00 H+0 HETATM 42 H UNK 0 -4.101 3.501 -1.844 0.00 0.00 H+0 HETATM 43 H UNK 0 -1.185 2.976 -2.630 0.00 0.00 H+0 HETATM 44 H UNK 0 -1.648 5.310 -1.782 0.00 0.00 H+0 HETATM 45 H UNK 0 -2.312 4.615 -0.296 0.00 0.00 H+0 HETATM 46 H UNK 0 -0.602 4.420 -0.717 0.00 0.00 H+0 HETATM 47 H UNK 0 -2.795 2.105 -0.203 0.00 0.00 H+0 HETATM 48 H UNK 0 -2.011 0.631 -2.717 0.00 0.00 H+0 HETATM 49 H UNK 0 -3.389 0.402 -1.634 0.00 0.00 H+0 HETATM 50 H UNK 0 -2.193 -1.425 -0.825 0.00 0.00 H+0 HETATM 51 H UNK 0 -0.720 -0.880 -1.606 0.00 0.00 H+0 HETATM 52 H UNK 0 -3.093 0.519 1.091 0.00 0.00 H+0 HETATM 53 H UNK 0 -2.557 -1.098 1.461 0.00 0.00 H+0 HETATM 54 H UNK 0 -1.931 0.259 2.381 0.00 0.00 H+0 HETATM 55 H UNK 0 0.917 -0.762 0.054 0.00 0.00 H+0 HETATM 56 H UNK 0 -0.704 -2.039 2.289 0.00 0.00 H+0 HETATM 57 H UNK 0 -0.430 -2.675 0.665 0.00 0.00 H+0 HETATM 58 H UNK 0 1.123 -3.720 2.156 0.00 0.00 H+0 HETATM 59 H UNK 0 2.059 -2.642 1.124 0.00 0.00 H+0 HETATM 60 H UNK 0 1.083 -2.154 3.970 0.00 0.00 H+0 HETATM 61 H UNK 0 3.966 -2.181 2.932 0.00 0.00 H+0 HETATM 62 H UNK 0 3.132 -4.480 2.899 0.00 0.00 H+0 HETATM 63 H UNK 0 2.460 -4.306 4.532 0.00 0.00 H+0 HETATM 64 H UNK 0 4.212 -4.282 4.269 0.00 0.00 H+0 HETATM 65 H UNK 0 2.866 -2.070 5.791 0.00 0.00 H+0 HETATM 66 H UNK 0 5.488 -1.824 4.724 0.00 0.00 H+0 HETATM 67 H UNK 0 3.664 0.237 5.884 0.00 0.00 H+0 HETATM 68 H UNK 0 4.293 0.150 4.255 0.00 0.00 H+0 HETATM 69 H UNK 0 2.168 1.352 4.267 0.00 0.00 H+0 HETATM 70 H UNK 0 1.334 0.021 5.059 0.00 0.00 H+0 HETATM 71 H UNK 0 2.966 -0.432 1.074 0.00 0.00 H+0 HETATM 72 H UNK 0 3.061 1.139 1.939 0.00 0.00 H+0 HETATM 73 H UNK 0 -0.299 1.468 3.141 0.00 0.00 H+0 HETATM 74 H UNK 0 1.129 2.314 2.623 0.00 0.00 H+0 HETATM 75 H UNK 0 -1.380 2.694 1.611 0.00 0.00 H+0 HETATM 76 H UNK 0 0.112 3.264 0.927 0.00 0.00 H+0 HETATM 77 H UNK 0 0.722 2.668 -1.326 0.00 0.00 H+0 HETATM 78 H UNK 0 1.472 1.325 -0.515 0.00 0.00 H+0 HETATM 79 H UNK 0 0.454 1.036 -1.924 0.00 0.00 H+0 CONECT 1 2 32 33 34 CONECT 2 4 1 3 35 CONECT 3 2 36 37 38 CONECT 4 6 2 5 CONECT 5 4 CONECT 6 7 4 39 40 CONECT 7 8 6 41 42 CONECT 8 10 7 9 43 CONECT 9 8 44 45 46 CONECT 10 11 30 8 47 CONECT 11 12 10 48 49 CONECT 12 13 11 50 51 CONECT 13 12 14 15 30 CONECT 14 13 52 53 54 CONECT 15 16 27 13 55 CONECT 16 17 15 56 57 CONECT 17 18 16 58 59 CONECT 18 17 19 25 60 CONECT 19 18 20 21 61 CONECT 20 19 62 63 64 CONECT 21 22 23 19 65 CONECT 22 21 66 CONECT 23 21 24 67 68 CONECT 24 25 23 69 70 CONECT 25 26 24 18 27 CONECT 26 25 27 71 72 CONECT 27 15 28 26 25 CONECT 28 27 29 73 74 CONECT 29 30 28 75 76 CONECT 30 10 31 29 13 CONECT 31 30 77 78 79 CONECT 32 1 CONECT 33 1 CONECT 34 1 CONECT 35 2 CONECT 36 3 CONECT 37 3 CONECT 38 3 CONECT 39 6 CONECT 40 6 CONECT 41 7 CONECT 42 7 CONECT 43 8 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 17 CONECT 60 18 CONECT 61 19 CONECT 62 20 CONECT 63 20 CONECT 64 20 CONECT 65 21 CONECT 66 22 CONECT 67 23 CONECT 68 23 CONECT 69 24 CONECT 70 24 CONECT 71 26 CONECT 72 26 CONECT 73 28 CONECT 74 28 CONECT 75 29 CONECT 76 29 CONECT 77 31 CONECT 78 31 CONECT 79 31 MASTER 0 0 0 0 0 0 0 0 79 0 166 0 END SMILES for NP0025657 (3beta-hydroxy-29-norcycloart-24-one)[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@]23C([H])([H])[C@]22C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@@]3([H])[C@]1([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0025657 (3beta-hydroxy-29-norcycloart-24-one)InChI=1S/C29H48O2/c1-18(2)23(30)9-7-19(3)21-11-13-27(6)25-10-8-22-20(4)24(31)12-14-28(22)17-29(25,28)16-15-26(21,27)5/h18-22,24-25,31H,7-17H2,1-6H3/t19-,20+,21-,22+,24+,25+,26-,27+,28-,29+/m1/s1 3D Structure for NP0025657 (3beta-hydroxy-29-norcycloart-24-one) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C29H48O2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 428.7010 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 428.36543 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (6R)-6-[(1S,3R,6S,7S,8S,11S,12S,15R,16R)-6-hydroxy-7,12,16-trimethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-15-yl]-2-methylheptan-3-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (6R)-6-[(1S,3R,6S,7S,8S,11S,12S,15R,16R)-6-hydroxy-7,12,16-trimethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-15-yl]-2-methylheptan-3-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@@]1([H])C([H])([H])C([H])([H])[C@]23C([H])([H])[C@]22C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@@]3([H])[C@]1([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C([H])(C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C29H48O2/c1-18(2)23(30)9-7-19(3)21-11-13-27(6)25-10-8-22-20(4)24(31)12-14-28(22)17-29(25,28)16-15-26(21,27)5/h18-22,24-25,31H,7-17H2,1-6H3/t19-,20+,21-,22+,24+,25+,26-,27+,28-,29+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | ZRKCGAGDWUJBNN-HHJXGZOXSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Steroids and steroid derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Cycloartanols and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Cycloartanols and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Substituents |
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Molecular Framework | Aliphatic homopolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 8797831 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 10622467 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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