Showing NP-Card for 1beta,2alpha,19alpha-trihydroxy-3-oxo-12-ursen-28-oic acid (NP0025785)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 17:48:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:50:56 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0025785 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 1beta,2alpha,19alpha-trihydroxy-3-oxo-12-ursen-28-oic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 1beta,2alpha,19alpha-trihydroxy-3-oxo-12-ursen-28-oic acid is found in Eriobotrya deflexa. It was first documented in 2001 (Lee, T.-H., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0025785 (1beta,2alpha,19alpha-trihydroxy-3-oxo-12-ursen-28-oic acid)Mrv1652306192119483D 82 86 0 0 0 0 999 V2000 -4.0288 4.2395 -2.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6362 3.1744 -1.4992 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1381 3.8189 -0.2028 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9955 4.2328 0.7170 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0390 3.0651 1.0820 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7357 2.0707 2.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5579 0.8668 2.0954 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5875 2.6496 2.8911 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8632 3.6776 1.8792 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7797 2.6533 2.2079 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1818 1.9171 0.9723 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6248 2.9775 0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3136 1.4157 0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1867 0.2268 -0.5875 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0420 -0.7370 -0.4756 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2083 -0.1597 0.2171 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4161 -1.1924 0.3639 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9950 -2.5218 1.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6099 -0.5923 1.2120 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0997 0.1558 2.4616 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0409 1.2141 2.1884 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7766 0.6825 1.4703 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0096 -0.1997 2.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7595 0.1184 0.4007 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9689 0.4050 1.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3843 1.4336 -0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2696 -0.8354 -0.6939 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3565 -0.6762 -1.2599 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3885 -2.0078 -1.0906 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7117 -2.4430 -2.4189 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9262 -1.5662 -1.0760 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1318 -2.6077 -1.6591 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5052 2.3898 -0.2264 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6776 1.9710 -1.2164 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5246 0.7677 -0.7556 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0940 1.6103 -2.4834 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7351 5.0634 -2.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8115 3.8214 -3.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1025 4.6652 -2.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5141 2.7930 -2.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7481 4.7005 -0.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8065 3.1304 0.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4244 5.0340 0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4198 4.6933 1.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9024 1.8986 3.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2287 4.1052 2.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4214 4.5149 1.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2204 1.9480 2.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0183 3.1666 2.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3604 3.4975 0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0135 3.7665 -0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1481 2.5463 -0.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9426 -0.1152 -1.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2144 -1.0463 -1.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4188 -1.6226 0.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5974 0.5760 -0.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0747 -2.9479 0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8736 -2.4179 2.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7696 -3.2882 0.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1282 -1.4687 1.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6904 -0.5743 3.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9276 0.6204 3.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5093 2.0090 1.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7629 1.6739 3.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0217 -0.4346 2.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4757 -1.1482 2.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0985 0.2921 3.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2846 -0.4999 1.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7464 1.1797 2.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8367 0.7607 0.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2067 1.7868 -0.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1887 2.2339 0.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5209 1.3322 -0.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5793 -2.8511 -0.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6754 -2.2932 -2.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8209 -0.7096 -1.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6401 -2.9109 -2.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0021 3.1942 -0.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1819 1.0030 0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1665 0.4170 -1.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9164 -0.0932 -0.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8080 1.3273 -3.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 9 5 1 0 0 0 0 33 5 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 16 22 1 0 0 0 0 24 19 1 0 0 0 0 17 31 1 0 0 0 0 33 34 1 0 0 0 0 5 4 1 0 0 0 0 4 3 1 0 0 0 0 3 2 1 0 0 0 0 2 34 1 0 0 0 0 17 19 1 0 0 0 0 27 28 2 0 0 0 0 31 32 1 0 0 0 0 16 15 1 0 0 0 0 24 25 1 1 0 0 0 22 11 1 0 0 0 0 22 23 1 1 0 0 0 13 14 2 0 0 0 0 34 35 1 0 0 0 0 14 15 1 0 0 0 0 2 1 1 0 0 0 0 13 11 1 0 0 0 0 34 36 1 6 0 0 0 29 27 1 0 0 0 0 11 12 1 6 0 0 0 29 31 1 0 0 0 0 24 26 1 0 0 0 0 27 24 1 0 0 0 0 29 30 1 0 0 0 0 17 16 1 0 0 0 0 5 6 1 1 0 0 0 13 33 1 0 0 0 0 6 7 2 0 0 0 0 11 10 1 0 0 0 0 6 8 1 0 0 0 0 10 9 1 0 0 0 0 17 18 1 1 0 0 0 29 74 1 1 0 0 0 31 76 1 6 0 0 0 19 60 1 1 0 0 0 20 61 1 0 0 0 0 20 62 1 0 0 0 0 21 63 1 0 0 0 0 21 64 1 0 0 0 0 16 56 1 6 0 0 0 14 53 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 33 78 1 6 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 2 40 1 6 0 0 0 32 77 1 0 0 0 0 25 68 1 0 0 0 0 25 69 1 0 0 0 0 25 70 1 0 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 23 67 1 0 0 0 0 35 79 1 0 0 0 0 35 80 1 0 0 0 0 35 81 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 36 82 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 12 52 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 30 75 1 0 0 0 0 8 45 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 M END 3D MOL for NP0025785 (1beta,2alpha,19alpha-trihydroxy-3-oxo-12-ursen-28-oic acid)RDKit 3D 82 86 0 0 0 0 0 0 0 0999 V2000 -4.0288 4.2395 -2.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6362 3.1744 -1.4992 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1381 3.8189 -0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9955 4.2328 0.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0390 3.0651 1.0820 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7357 2.0707 2.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5579 0.8668 2.0954 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5875 2.6496 2.8911 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8632 3.6776 1.8792 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7797 2.6533 2.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1818 1.9171 0.9723 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6248 2.9775 0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3136 1.4157 0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1867 0.2268 -0.5875 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0420 -0.7370 -0.4756 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2083 -0.1597 0.2171 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4161 -1.1924 0.3639 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9950 -2.5218 1.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6099 -0.5923 1.2120 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0997 0.1558 2.4616 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0409 1.2141 2.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7766 0.6825 1.4703 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0096 -0.1997 2.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7595 0.1184 0.4007 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9689 0.4050 1.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3843 1.4336 -0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2696 -0.8354 -0.6939 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3565 -0.6762 -1.2599 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3885 -2.0078 -1.0906 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7117 -2.4430 -2.4189 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9262 -1.5662 -1.0760 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1318 -2.6077 -1.6591 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5052 2.3898 -0.2264 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6776 1.9710 -1.2164 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5246 0.7677 -0.7556 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0940 1.6103 -2.4834 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7351 5.0634 -2.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8115 3.8214 -3.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1025 4.6652 -2.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5141 2.7930 -2.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7481 4.7005 -0.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8065 3.1304 0.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4244 5.0340 0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4198 4.6933 1.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9024 1.8986 3.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2287 4.1052 2.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4214 4.5149 1.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2204 1.9480 2.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0183 3.1666 2.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3604 3.4975 0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0135 3.7665 -0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1481 2.5463 -0.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9426 -0.1152 -1.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2144 -1.0463 -1.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4188 -1.6226 0.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5974 0.5760 -0.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0747 -2.9479 0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8736 -2.4179 2.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7696 -3.2882 0.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1282 -1.4687 1.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6904 -0.5743 3.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9276 0.6204 3.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5093 2.0090 1.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7629 1.6739 3.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0217 -0.4346 2.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4757 -1.1482 2.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0985 0.2921 3.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2846 -0.4999 1.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7464 1.1797 2.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8367 0.7607 0.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2067 1.7868 -0.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1887 2.2339 0.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5209 1.3322 -0.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5793 -2.8511 -0.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6754 -2.2932 -2.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8209 -0.7096 -1.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6401 -2.9109 -2.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0021 3.1942 -0.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1819 1.0030 0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1665 0.4170 -1.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9164 -0.0932 -0.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8080 1.3273 -3.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 9 5 1 0 33 5 1 0 19 20 1 0 20 21 1 0 21 22 1 0 16 22 1 0 24 19 1 0 17 31 1 0 33 34 1 0 5 4 1 0 4 3 1 0 3 2 1 0 2 34 1 0 17 19 1 0 27 28 2 0 31 32 1 0 16 15 1 0 24 25 1 1 22 11 1 0 22 23 1 1 13 14 2 0 34 35 1 0 14 15 1 0 2 1 1 0 13 11 1 0 34 36 1 6 29 27 1 0 11 12 1 6 29 31 1 0 24 26 1 0 27 24 1 0 29 30 1 0 17 16 1 0 5 6 1 1 13 33 1 0 6 7 2 0 11 10 1 0 6 8 1 0 10 9 1 0 17 18 1 1 29 74 1 1 31 76 1 6 19 60 1 1 20 61 1 0 20 62 1 0 21 63 1 0 21 64 1 0 16 56 1 6 14 53 1 0 15 54 1 0 15 55 1 0 10 48 1 0 10 49 1 0 9 46 1 0 9 47 1 0 33 78 1 6 4 43 1 0 4 44 1 0 3 41 1 0 3 42 1 0 2 40 1 6 32 77 1 0 25 68 1 0 25 69 1 0 25 70 1 0 23 65 1 0 23 66 1 0 23 67 1 0 35 79 1 0 35 80 1 0 35 81 1 0 1 37 1 0 1 38 1 0 1 39 1 0 36 82 1 0 12 50 1 0 12 51 1 0 12 52 1 0 26 71 1 0 26 72 1 0 26 73 1 0 30 75 1 0 8 45 1 0 18 57 1 0 18 58 1 0 18 59 1 0 M END 3D SDF for NP0025785 (1beta,2alpha,19alpha-trihydroxy-3-oxo-12-ursen-28-oic acid)Mrv1652306192119483D 82 86 0 0 0 0 999 V2000 -4.0288 4.2395 -2.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6362 3.1744 -1.4992 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1381 3.8189 -0.2028 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9955 4.2328 0.7170 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0390 3.0651 1.0820 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7357 2.0707 2.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5579 0.8668 2.0954 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5875 2.6496 2.8911 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8632 3.6776 1.8792 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7797 2.6533 2.2079 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1818 1.9171 0.9723 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6248 2.9775 0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3136 1.4157 0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1867 0.2268 -0.5875 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0420 -0.7370 -0.4756 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2083 -0.1597 0.2171 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4161 -1.1924 0.3639 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9950 -2.5218 1.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6099 -0.5923 1.2120 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0997 0.1558 2.4616 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0409 1.2141 2.1884 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7766 0.6825 1.4703 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0096 -0.1997 2.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7595 0.1184 0.4007 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9689 0.4050 1.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3843 1.4336 -0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2696 -0.8354 -0.6939 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3565 -0.6762 -1.2599 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3885 -2.0078 -1.0906 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7117 -2.4430 -2.4189 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9262 -1.5662 -1.0760 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1318 -2.6077 -1.6591 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5052 2.3898 -0.2264 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6776 1.9710 -1.2164 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5246 0.7677 -0.7556 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0940 1.6103 -2.4834 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7351 5.0634 -2.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8115 3.8214 -3.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1025 4.6652 -2.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5141 2.7930 -2.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7481 4.7005 -0.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8065 3.1304 0.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4244 5.0340 0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4198 4.6933 1.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9024 1.8986 3.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2287 4.1052 2.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4214 4.5149 1.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2204 1.9480 2.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0183 3.1666 2.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3604 3.4975 0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0135 3.7665 -0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1481 2.5463 -0.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9426 -0.1152 -1.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2144 -1.0463 -1.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4188 -1.6226 0.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5974 0.5760 -0.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0747 -2.9479 0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8736 -2.4179 2.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7696 -3.2882 0.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1282 -1.4687 1.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6904 -0.5743 3.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9276 0.6204 3.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5093 2.0090 1.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7629 1.6739 3.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0217 -0.4346 2.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4757 -1.1482 2.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0985 0.2921 3.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2846 -0.4999 1.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7464 1.1797 2.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8367 0.7607 0.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2067 1.7868 -0.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1887 2.2339 0.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5209 1.3322 -0.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5793 -2.8511 -0.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6754 -2.2932 -2.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8209 -0.7096 -1.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6401 -2.9109 -2.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0021 3.1942 -0.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1819 1.0030 0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1665 0.4170 -1.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9164 -0.0932 -0.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8080 1.3273 -3.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 9 5 1 0 0 0 0 33 5 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 16 22 1 0 0 0 0 24 19 1 0 0 0 0 17 31 1 0 0 0 0 33 34 1 0 0 0 0 5 4 1 0 0 0 0 4 3 1 0 0 0 0 3 2 1 0 0 0 0 2 34 1 0 0 0 0 17 19 1 0 0 0 0 27 28 2 0 0 0 0 31 32 1 0 0 0 0 16 15 1 0 0 0 0 24 25 1 1 0 0 0 22 11 1 0 0 0 0 22 23 1 1 0 0 0 13 14 2 0 0 0 0 34 35 1 0 0 0 0 14 15 1 0 0 0 0 2 1 1 0 0 0 0 13 11 1 0 0 0 0 34 36 1 6 0 0 0 29 27 1 0 0 0 0 11 12 1 6 0 0 0 29 31 1 0 0 0 0 24 26 1 0 0 0 0 27 24 1 0 0 0 0 29 30 1 0 0 0 0 17 16 1 0 0 0 0 5 6 1 1 0 0 0 13 33 1 0 0 0 0 6 7 2 0 0 0 0 11 10 1 0 0 0 0 6 8 1 0 0 0 0 10 9 1 0 0 0 0 17 18 1 1 0 0 0 29 74 1 1 0 0 0 31 76 1 6 0 0 0 19 60 1 1 0 0 0 20 61 1 0 0 0 0 20 62 1 0 0 0 0 21 63 1 0 0 0 0 21 64 1 0 0 0 0 16 56 1 6 0 0 0 14 53 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 33 78 1 6 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 2 40 1 6 0 0 0 32 77 1 0 0 0 0 25 68 1 0 0 0 0 25 69 1 0 0 0 0 25 70 1 0 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 23 67 1 0 0 0 0 35 79 1 0 0 0 0 35 80 1 0 0 0 0 35 81 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 36 82 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 12 52 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 30 75 1 0 0 0 0 8 45 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 M END > <DATABASE_ID> NP0025785 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)[C@]12C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@](O[H])(C([H])([H])[H])[C@]1([H])C1=C([H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@@]4([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C2([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C30H46O6/c1-16-10-13-30(24(34)35)15-14-26(4)17(21(30)29(16,7)36)8-9-19-27(26,5)12-11-18-25(2,3)22(32)20(31)23(33)28(18,19)6/h8,16,18-21,23,31,33,36H,9-15H2,1-7H3,(H,34,35)/t16-,18-,19+,20+,21+,23-,26-,27-,28+,29-,30+/m1/s1 > <INCHI_KEY> DOADEZLVINXRRP-ODDUJFFVSA-N > <FORMULA> C30H46O6 > <MOLECULAR_WEIGHT> 502.692 > <EXACT_MASS> 502.329439201 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 82 > <JCHEM_AVERAGE_POLARIZABILITY> 56.162208225637414 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R,2R,4aS,6aS,6bR,8aS,11R,12S,12aR,12bS,14bR)-1,11,12-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid > <ALOGPS_LOGP> 4.31 > <JCHEM_LOGP> 4.118017552666667 > <ALOGPS_LOGS> -4.78 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 12.370994009973654 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.514625663749601 > <JCHEM_PKA_STRONGEST_BASIC> -3.0362746209006257 > <JCHEM_POLAR_SURFACE_AREA> 115.06 > <JCHEM_REFRACTIVITY> 137.1805 > <JCHEM_ROTATABLE_BOND_COUNT> 1 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 8.41e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,2R,4aS,6aS,6bR,8aS,11R,12S,12aR,12bS,14bR)-1,11,12-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,7,8,8a,11,12,12b,13,14b-dodecahydro-2H-picene-4a-carboxylic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0025785 (1beta,2alpha,19alpha-trihydroxy-3-oxo-12-ursen-28-oic acid)RDKit 3D 82 86 0 0 0 0 0 0 0 0999 V2000 -4.0288 4.2395 -2.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6362 3.1744 -1.4992 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1381 3.8189 -0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9955 4.2328 0.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0390 3.0651 1.0820 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7357 2.0707 2.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5579 0.8668 2.0954 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5875 2.6496 2.8911 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8632 3.6776 1.8792 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7797 2.6533 2.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1818 1.9171 0.9723 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6248 2.9775 0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3136 1.4157 0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1867 0.2268 -0.5875 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0420 -0.7370 -0.4756 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2083 -0.1597 0.2171 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4161 -1.1924 0.3639 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9950 -2.5218 1.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6099 -0.5923 1.2120 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0997 0.1558 2.4616 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0409 1.2141 2.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7766 0.6825 1.4703 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0096 -0.1997 2.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7595 0.1184 0.4007 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9689 0.4050 1.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3843 1.4336 -0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2696 -0.8354 -0.6939 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3565 -0.6762 -1.2599 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3885 -2.0078 -1.0906 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7117 -2.4430 -2.4189 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9262 -1.5662 -1.0760 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1318 -2.6077 -1.6591 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5052 2.3898 -0.2264 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6776 1.9710 -1.2164 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5246 0.7677 -0.7556 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0940 1.6103 -2.4834 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7351 5.0634 -2.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8115 3.8214 -3.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1025 4.6652 -2.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5141 2.7930 -2.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7481 4.7005 -0.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8065 3.1304 0.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4244 5.0340 0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4198 4.6933 1.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9024 1.8986 3.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2287 4.1052 2.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4214 4.5149 1.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2204 1.9480 2.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0183 3.1666 2.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3604 3.4975 0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0135 3.7665 -0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1481 2.5463 -0.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9426 -0.1152 -1.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2144 -1.0463 -1.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4188 -1.6226 0.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5974 0.5760 -0.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0747 -2.9479 0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8736 -2.4179 2.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7696 -3.2882 0.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1282 -1.4687 1.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6904 -0.5743 3.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9276 0.6204 3.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5093 2.0090 1.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7629 1.6739 3.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0217 -0.4346 2.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4757 -1.1482 2.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0985 0.2921 3.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2846 -0.4999 1.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7464 1.1797 2.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8367 0.7607 0.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2067 1.7868 -0.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1887 2.2339 0.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5209 1.3322 -0.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5793 -2.8511 -0.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6754 -2.2932 -2.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8209 -0.7096 -1.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6401 -2.9109 -2.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0021 3.1942 -0.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1819 1.0030 0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1665 0.4170 -1.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9164 -0.0932 -0.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8080 1.3273 -3.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 9 5 1 0 33 5 1 0 19 20 1 0 20 21 1 0 21 22 1 0 16 22 1 0 24 19 1 0 17 31 1 0 33 34 1 0 5 4 1 0 4 3 1 0 3 2 1 0 2 34 1 0 17 19 1 0 27 28 2 0 31 32 1 0 16 15 1 0 24 25 1 1 22 11 1 0 22 23 1 1 13 14 2 0 34 35 1 0 14 15 1 0 2 1 1 0 13 11 1 0 34 36 1 6 29 27 1 0 11 12 1 6 29 31 1 0 24 26 1 0 27 24 1 0 29 30 1 0 17 16 1 0 5 6 1 1 13 33 1 0 6 7 2 0 11 10 1 0 6 8 1 0 10 9 1 0 17 18 1 1 29 74 1 1 31 76 1 6 19 60 1 1 20 61 1 0 20 62 1 0 21 63 1 0 21 64 1 0 16 56 1 6 14 53 1 0 15 54 1 0 15 55 1 0 10 48 1 0 10 49 1 0 9 46 1 0 9 47 1 0 33 78 1 6 4 43 1 0 4 44 1 0 3 41 1 0 3 42 1 0 2 40 1 6 32 77 1 0 25 68 1 0 25 69 1 0 25 70 1 0 23 65 1 0 23 66 1 0 23 67 1 0 35 79 1 0 35 80 1 0 35 81 1 0 1 37 1 0 1 38 1 0 1 39 1 0 36 82 1 0 12 50 1 0 12 51 1 0 12 52 1 0 26 71 1 0 26 72 1 0 26 73 1 0 30 75 1 0 8 45 1 0 18 57 1 0 18 58 1 0 18 59 1 0 M END PDB for NP0025785 (1beta,2alpha,19alpha-trihydroxy-3-oxo-12-ursen-28-oic acid)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 -4.029 4.239 -2.431 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.636 3.174 -1.499 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.138 3.819 -0.203 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.995 4.233 0.717 0.00 0.00 C+0 HETATM 5 C UNK 0 -3.039 3.065 1.082 0.00 0.00 C+0 HETATM 6 C UNK 0 -3.736 2.071 2.020 0.00 0.00 C+0 HETATM 7 O UNK 0 -3.558 0.867 2.095 0.00 0.00 O+0 HETATM 8 O UNK 0 -4.588 2.650 2.891 0.00 0.00 O+0 HETATM 9 C UNK 0 -1.863 3.678 1.879 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.780 2.653 2.208 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.182 1.917 0.972 0.00 0.00 C+0 HETATM 12 C UNK 0 0.625 2.978 0.157 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.314 1.416 0.035 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.187 0.227 -0.588 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.042 -0.737 -0.476 0.00 0.00 C+0 HETATM 16 C UNK 0 1.208 -0.160 0.217 0.00 0.00 C+0 HETATM 17 C UNK 0 2.416 -1.192 0.364 0.00 0.00 C+0 HETATM 18 C UNK 0 1.995 -2.522 1.062 0.00 0.00 C+0 HETATM 19 C UNK 0 3.610 -0.592 1.212 0.00 0.00 C+0 HETATM 20 C UNK 0 3.100 0.156 2.462 0.00 0.00 C+0 HETATM 21 C UNK 0 2.041 1.214 2.188 0.00 0.00 C+0 HETATM 22 C UNK 0 0.777 0.683 1.470 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.010 -0.200 2.487 0.00 0.00 C+0 HETATM 24 C UNK 0 4.760 0.118 0.401 0.00 0.00 C+0 HETATM 25 C UNK 0 5.969 0.405 1.324 0.00 0.00 C+0 HETATM 26 C UNK 0 4.384 1.434 -0.293 0.00 0.00 C+0 HETATM 27 C UNK 0 5.270 -0.835 -0.694 0.00 0.00 C+0 HETATM 28 O UNK 0 6.356 -0.676 -1.260 0.00 0.00 O+0 HETATM 29 C UNK 0 4.388 -2.008 -1.091 0.00 0.00 C+0 HETATM 30 O UNK 0 4.712 -2.443 -2.419 0.00 0.00 O+0 HETATM 31 C UNK 0 2.926 -1.566 -1.076 0.00 0.00 C+0 HETATM 32 O UNK 0 2.132 -2.608 -1.659 0.00 0.00 O+0 HETATM 33 C UNK 0 -2.505 2.390 -0.226 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.678 1.971 -1.216 0.00 0.00 C+0 HETATM 35 C UNK 0 -4.525 0.768 -0.756 0.00 0.00 C+0 HETATM 36 O UNK 0 -3.094 1.610 -2.483 0.00 0.00 O+0 HETATM 37 H UNK 0 -4.735 5.063 -2.582 0.00 0.00 H+0 HETATM 38 H UNK 0 -3.812 3.821 -3.419 0.00 0.00 H+0 HETATM 39 H UNK 0 -3.103 4.665 -2.037 0.00 0.00 H+0 HETATM 40 H UNK 0 -5.514 2.793 -2.040 0.00 0.00 H+0 HETATM 41 H UNK 0 -5.748 4.700 -0.436 0.00 0.00 H+0 HETATM 42 H UNK 0 -5.806 3.130 0.326 0.00 0.00 H+0 HETATM 43 H UNK 0 -3.424 5.034 0.230 0.00 0.00 H+0 HETATM 44 H UNK 0 -4.420 4.693 1.618 0.00 0.00 H+0 HETATM 45 H UNK 0 -4.902 1.899 3.438 0.00 0.00 H+0 HETATM 46 H UNK 0 -2.229 4.105 2.823 0.00 0.00 H+0 HETATM 47 H UNK 0 -1.421 4.515 1.326 0.00 0.00 H+0 HETATM 48 H UNK 0 -1.220 1.948 2.916 0.00 0.00 H+0 HETATM 49 H UNK 0 0.018 3.167 2.759 0.00 0.00 H+0 HETATM 50 H UNK 0 1.360 3.498 0.778 0.00 0.00 H+0 HETATM 51 H UNK 0 -0.014 3.767 -0.253 0.00 0.00 H+0 HETATM 52 H UNK 0 1.148 2.546 -0.700 0.00 0.00 H+0 HETATM 53 H UNK 0 -1.943 -0.115 -1.286 0.00 0.00 H+0 HETATM 54 H UNK 0 0.214 -1.046 -1.494 0.00 0.00 H+0 HETATM 55 H UNK 0 -0.419 -1.623 0.044 0.00 0.00 H+0 HETATM 56 H UNK 0 1.597 0.576 -0.492 0.00 0.00 H+0 HETATM 57 H UNK 0 1.075 -2.948 0.657 0.00 0.00 H+0 HETATM 58 H UNK 0 1.874 -2.418 2.141 0.00 0.00 H+0 HETATM 59 H UNK 0 2.770 -3.288 0.937 0.00 0.00 H+0 HETATM 60 H UNK 0 4.128 -1.469 1.638 0.00 0.00 H+0 HETATM 61 H UNK 0 2.690 -0.574 3.170 0.00 0.00 H+0 HETATM 62 H UNK 0 3.928 0.620 3.005 0.00 0.00 H+0 HETATM 63 H UNK 0 2.509 2.009 1.613 0.00 0.00 H+0 HETATM 64 H UNK 0 1.763 1.674 3.145 0.00 0.00 H+0 HETATM 65 H UNK 0 -1.022 -0.435 2.146 0.00 0.00 H+0 HETATM 66 H UNK 0 0.476 -1.148 2.696 0.00 0.00 H+0 HETATM 67 H UNK 0 -0.099 0.292 3.462 0.00 0.00 H+0 HETATM 68 H UNK 0 6.285 -0.500 1.855 0.00 0.00 H+0 HETATM 69 H UNK 0 5.746 1.180 2.064 0.00 0.00 H+0 HETATM 70 H UNK 0 6.837 0.761 0.755 0.00 0.00 H+0 HETATM 71 H UNK 0 5.207 1.787 -0.929 0.00 0.00 H+0 HETATM 72 H UNK 0 4.189 2.234 0.424 0.00 0.00 H+0 HETATM 73 H UNK 0 3.521 1.332 -0.952 0.00 0.00 H+0 HETATM 74 H UNK 0 4.579 -2.851 -0.421 0.00 0.00 H+0 HETATM 75 H UNK 0 5.675 -2.293 -2.517 0.00 0.00 H+0 HETATM 76 H UNK 0 2.821 -0.710 -1.753 0.00 0.00 H+0 HETATM 77 H UNK 0 2.640 -2.911 -2.441 0.00 0.00 H+0 HETATM 78 H UNK 0 -2.002 3.194 -0.783 0.00 0.00 H+0 HETATM 79 H UNK 0 -5.182 1.003 0.084 0.00 0.00 H+0 HETATM 80 H UNK 0 -5.167 0.417 -1.573 0.00 0.00 H+0 HETATM 81 H UNK 0 -3.916 -0.093 -0.471 0.00 0.00 H+0 HETATM 82 H UNK 0 -3.808 1.327 -3.079 0.00 0.00 H+0 CONECT 1 2 37 38 39 CONECT 2 3 34 1 40 CONECT 3 4 2 41 42 CONECT 4 5 3 43 44 CONECT 5 9 33 4 6 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 45 CONECT 9 5 10 46 47 CONECT 10 11 9 48 49 CONECT 11 22 13 12 10 CONECT 12 11 50 51 52 CONECT 13 14 11 33 CONECT 14 13 15 53 CONECT 15 16 14 54 55 CONECT 16 22 15 17 56 CONECT 17 31 19 16 18 CONECT 18 17 57 58 59 CONECT 19 20 24 17 60 CONECT 20 19 21 61 62 CONECT 21 20 22 63 64 CONECT 22 21 16 11 23 CONECT 23 22 65 66 67 CONECT 24 19 25 26 27 CONECT 25 24 68 69 70 CONECT 26 24 71 72 73 CONECT 27 28 29 24 CONECT 28 27 CONECT 29 27 31 30 74 CONECT 30 29 75 CONECT 31 17 32 29 76 CONECT 32 31 77 CONECT 33 5 34 13 78 CONECT 34 33 2 35 36 CONECT 35 34 79 80 81 CONECT 36 34 82 CONECT 37 1 CONECT 38 1 CONECT 39 1 CONECT 40 2 CONECT 41 3 CONECT 42 3 CONECT 43 4 CONECT 44 4 CONECT 45 8 CONECT 46 9 CONECT 47 9 CONECT 48 10 CONECT 49 10 CONECT 50 12 CONECT 51 12 CONECT 52 12 CONECT 53 14 CONECT 54 15 CONECT 55 15 CONECT 56 16 CONECT 57 18 CONECT 58 18 CONECT 59 18 CONECT 60 19 CONECT 61 20 CONECT 62 20 CONECT 63 21 CONECT 64 21 CONECT 65 23 CONECT 66 23 CONECT 67 23 CONECT 68 25 CONECT 69 25 CONECT 70 25 CONECT 71 26 CONECT 72 26 CONECT 73 26 CONECT 74 29 CONECT 75 30 CONECT 76 31 CONECT 77 32 CONECT 78 33 CONECT 79 35 CONECT 80 35 CONECT 81 35 CONECT 82 36 MASTER 0 0 0 0 0 0 0 0 82 0 172 0 END SMILES for NP0025785 (1beta,2alpha,19alpha-trihydroxy-3-oxo-12-ursen-28-oic acid)[H]OC(=O)[C@]12C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@](O[H])(C([H])([H])[H])[C@]1([H])C1=C([H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@@]4([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C2([H])[H] INCHI for NP0025785 (1beta,2alpha,19alpha-trihydroxy-3-oxo-12-ursen-28-oic acid)InChI=1S/C30H46O6/c1-16-10-13-30(24(34)35)15-14-26(4)17(21(30)29(16,7)36)8-9-19-27(26,5)12-11-18-25(2,3)22(32)20(31)23(33)28(18,19)6/h8,16,18-21,23,31,33,36H,9-15H2,1-7H3,(H,34,35)/t16-,18-,19+,20+,21+,23-,26-,27-,28+,29-,30+/m1/s1 3D Structure for NP0025785 (1beta,2alpha,19alpha-trihydroxy-3-oxo-12-ursen-28-oic acid) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C30H46O6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 502.6920 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 502.32944 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,2R,4aS,6aS,6bR,8aS,11R,12S,12aR,12bS,14bR)-1,11,12-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,2R,4aS,6aS,6bR,8aS,11R,12S,12aR,12bS,14bR)-1,11,12-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,7,8,8a,11,12,12b,13,14b-dodecahydro-2H-picene-4a-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC(=O)[C@]12C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@](O[H])(C([H])([H])[H])[C@]1([H])C1=C([H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@@]4([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C2([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C30H46O6/c1-16-10-13-30(24(34)35)15-14-26(4)17(21(30)29(16,7)36)8-9-19-27(26,5)12-11-18-25(2,3)22(32)20(31)23(33)28(18,19)6/h8,16,18-21,23,31,33,36H,9-15H2,1-7H3,(H,34,35)/t16-,18-,19+,20+,21+,23-,26-,27-,28+,29-,30+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | DOADEZLVINXRRP-ODDUJFFVSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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