Showing NP-Card for Orostanal (NP0025444)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 17:34:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:50:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0025444 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Orostanal | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Orostanal is found in Stelletta hiwasaensis. It was first documented in 2001 (Miyamoto, T., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0025444 (Orostanal)Mrv1652306192119343D 80 83 0 0 0 0 999 V2000 -4.4811 3.3025 3.7031 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9397 2.9516 2.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3181 1.5144 2.1905 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3895 0.7984 1.1951 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8918 0.7010 1.5994 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7442 -0.1126 2.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0575 0.0953 0.4297 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1753 0.9453 -0.8743 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8580 0.7926 -1.6468 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1384 -0.3170 -0.9058 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3635 -0.4801 -1.1002 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8022 -1.7293 -0.3148 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4621 -1.6271 1.1747 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0398 -1.3223 1.3855 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5139 -0.0807 0.5891 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1217 1.1954 1.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2748 -1.9632 -0.7616 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2692 -1.2806 0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5716 -3.4813 -0.7963 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8683 -3.8301 -1.5344 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0388 -3.0775 -2.8594 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0807 -2.1056 -2.7140 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7671 -2.3487 -3.2972 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3066 -1.3474 -2.2220 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1936 -0.2194 -2.2455 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 -0.8408 -2.4973 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8373 0.3315 -3.4456 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2509 0.2944 -4.5256 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1513 3.9639 1.3661 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8399 4.6653 0.9894 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2345 5.0140 1.6919 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6124 4.4085 1.9275 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2230 4.3296 3.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3517 2.5716 4.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3369 1.5058 1.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3871 0.9332 3.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4822 1.3093 0.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7796 -0.2155 1.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5252 1.7147 1.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7375 -0.0219 3.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4129 0.2400 3.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9582 -1.1724 2.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4838 -0.8951 0.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3487 2.0053 -0.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0159 0.5900 -1.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2897 1.7290 -1.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0417 0.5378 -2.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6118 -1.2574 -1.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8883 0.4164 -0.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2071 -2.5770 -0.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0561 -0.8467 1.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7100 -2.5696 1.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6216 -2.2008 1.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2091 -1.1991 2.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2139 1.1841 1.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2063 2.1081 0.6885 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1466 1.3021 2.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0403 -0.2173 0.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3007 -1.3552 -0.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2450 -1.7475 1.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7497 -4.0112 -1.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6098 -3.8908 0.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8522 -4.9083 -1.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7267 -3.6550 -0.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3554 -3.7700 -3.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9146 -2.5965 -2.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9725 -1.8054 -4.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9831 -3.0854 -3.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1015 -0.5832 -2.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2450 -1.6428 -2.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3687 1.2433 -3.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4847 3.4252 0.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4752 5.3106 1.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0551 3.9386 0.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9823 5.2931 0.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3111 5.7189 0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9479 5.6061 2.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6268 3.7736 2.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9286 3.8079 1.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3509 5.2032 2.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 12 11 1 0 0 0 0 2 1 2 3 0 0 0 3 2 1 0 0 0 0 29 30 1 0 0 0 0 20 21 1 0 0 0 0 12 13 1 0 0 0 0 11 10 1 0 0 0 0 15 14 1 0 0 0 0 14 13 1 0 0 0 0 15 10 1 0 0 0 0 5 4 1 0 0 0 0 2 29 1 0 0 0 0 5 6 1 0 0 0 0 29 31 1 0 0 0 0 20 19 1 0 0 0 0 10 9 1 0 0 0 0 9 8 1 0 0 0 0 8 7 1 0 0 0 0 7 15 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 1 0 0 0 17 19 1 0 0 0 0 17 18 1 1 0 0 0 17 24 1 0 0 0 0 11 49 1 1 0 0 0 4 3 1 0 0 0 0 26 27 1 0 0 0 0 31 32 1 0 0 0 0 15 16 1 1 0 0 0 7 5 1 0 0 0 0 27 28 2 0 0 0 0 24 26 1 0 0 0 0 27 71 1 0 0 0 0 26 11 1 0 0 0 0 10 48 1 6 0 0 0 12 17 1 0 0 0 0 12 50 1 6 0 0 0 5 39 1 1 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 6 42 1 0 0 0 0 4 37 1 0 0 0 0 4 38 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 29 72 1 6 0 0 0 31 76 1 0 0 0 0 31 77 1 0 0 0 0 32 78 1 0 0 0 0 32 79 1 0 0 0 0 32 80 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 20 63 1 0 0 0 0 20 64 1 0 0 0 0 21 65 1 6 0 0 0 23 67 1 0 0 0 0 23 68 1 0 0 0 0 19 61 1 0 0 0 0 19 62 1 0 0 0 0 26 70 1 6 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 7 43 1 6 0 0 0 22 66 1 0 0 0 0 25 69 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 18 60 1 0 0 0 0 16 55 1 0 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 M END 3D MOL for NP0025444 (Orostanal)RDKit 3D 80 83 0 0 0 0 0 0 0 0999 V2000 -4.4811 3.3025 3.7031 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9397 2.9516 2.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3181 1.5144 2.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3895 0.7984 1.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8918 0.7010 1.5994 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7442 -0.1126 2.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0575 0.0953 0.4297 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1753 0.9453 -0.8743 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8580 0.7926 -1.6468 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1384 -0.3170 -0.9058 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3635 -0.4801 -1.1002 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8022 -1.7293 -0.3148 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4621 -1.6271 1.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0398 -1.3223 1.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5139 -0.0807 0.5891 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1217 1.1954 1.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2748 -1.9632 -0.7616 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2692 -1.2806 0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5716 -3.4813 -0.7963 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8683 -3.8301 -1.5344 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0388 -3.0775 -2.8594 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0807 -2.1056 -2.7140 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7671 -2.3487 -3.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3066 -1.3474 -2.2220 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1936 -0.2194 -2.2455 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 -0.8408 -2.4973 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8373 0.3315 -3.4456 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2509 0.2944 -4.5256 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1513 3.9639 1.3661 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8399 4.6653 0.9894 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2345 5.0140 1.6919 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6124 4.4085 1.9275 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2230 4.3296 3.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3517 2.5716 4.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3369 1.5058 1.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3871 0.9332 3.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4822 1.3093 0.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7796 -0.2155 1.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5252 1.7147 1.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7375 -0.0219 3.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4129 0.2400 3.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9582 -1.1724 2.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4838 -0.8951 0.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3487 2.0053 -0.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0159 0.5900 -1.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2897 1.7290 -1.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0417 0.5378 -2.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6118 -1.2574 -1.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8883 0.4164 -0.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2071 -2.5770 -0.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0561 -0.8467 1.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7100 -2.5696 1.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6216 -2.2008 1.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2091 -1.1991 2.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2139 1.1841 1.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2063 2.1081 0.6885 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1466 1.3021 2.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0403 -0.2173 0.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3007 -1.3552 -0.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2450 -1.7475 1.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7497 -4.0112 -1.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6098 -3.8908 0.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8522 -4.9083 -1.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7267 -3.6550 -0.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3554 -3.7700 -3.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9146 -2.5965 -2.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9725 -1.8054 -4.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9831 -3.0854 -3.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1015 -0.5832 -2.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2450 -1.6428 -2.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3687 1.2433 -3.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4847 3.4252 0.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4752 5.3106 1.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0551 3.9386 0.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9823 5.2931 0.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3111 5.7189 0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9479 5.6061 2.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6268 3.7736 2.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9286 3.8079 1.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3509 5.2032 2.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 12 11 1 0 2 1 2 3 3 2 1 0 29 30 1 0 20 21 1 0 12 13 1 0 11 10 1 0 15 14 1 0 14 13 1 0 15 10 1 0 5 4 1 0 2 29 1 0 5 6 1 0 29 31 1 0 20 19 1 0 10 9 1 0 9 8 1 0 8 7 1 0 7 15 1 0 21 23 1 0 21 22 1 0 23 24 1 0 24 25 1 1 17 19 1 0 17 18 1 1 17 24 1 0 11 49 1 1 4 3 1 0 26 27 1 0 31 32 1 0 15 16 1 1 7 5 1 0 27 28 2 0 24 26 1 0 27 71 1 0 26 11 1 0 10 48 1 6 12 17 1 0 12 50 1 6 5 39 1 1 6 40 1 0 6 41 1 0 6 42 1 0 4 37 1 0 4 38 1 0 3 35 1 0 3 36 1 0 29 72 1 6 31 76 1 0 31 77 1 0 32 78 1 0 32 79 1 0 32 80 1 0 1 33 1 0 1 34 1 0 30 73 1 0 30 74 1 0 30 75 1 0 20 63 1 0 20 64 1 0 21 65 1 6 23 67 1 0 23 68 1 0 19 61 1 0 19 62 1 0 26 70 1 6 14 53 1 0 14 54 1 0 13 51 1 0 13 52 1 0 9 46 1 0 9 47 1 0 8 44 1 0 8 45 1 0 7 43 1 6 22 66 1 0 25 69 1 0 18 58 1 0 18 59 1 0 18 60 1 0 16 55 1 0 16 56 1 0 16 57 1 0 M END 3D SDF for NP0025444 (Orostanal)Mrv1652306192119343D 80 83 0 0 0 0 999 V2000 -4.4811 3.3025 3.7031 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9397 2.9516 2.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3181 1.5144 2.1905 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3895 0.7984 1.1951 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8918 0.7010 1.5994 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7442 -0.1126 2.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0575 0.0953 0.4297 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1753 0.9453 -0.8743 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8580 0.7926 -1.6468 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1384 -0.3170 -0.9058 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3635 -0.4801 -1.1002 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8022 -1.7293 -0.3148 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4621 -1.6271 1.1747 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0398 -1.3223 1.3855 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5139 -0.0807 0.5891 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1217 1.1954 1.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2748 -1.9632 -0.7616 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2692 -1.2806 0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5716 -3.4813 -0.7963 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8683 -3.8301 -1.5344 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0388 -3.0775 -2.8594 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0807 -2.1056 -2.7140 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7671 -2.3487 -3.2972 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3066 -1.3474 -2.2220 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1936 -0.2194 -2.2455 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 -0.8408 -2.4973 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8373 0.3315 -3.4456 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2509 0.2944 -4.5256 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1513 3.9639 1.3661 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8399 4.6653 0.9894 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2345 5.0140 1.6919 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6124 4.4085 1.9275 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2230 4.3296 3.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3517 2.5716 4.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3369 1.5058 1.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3871 0.9332 3.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4822 1.3093 0.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7796 -0.2155 1.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5252 1.7147 1.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7375 -0.0219 3.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4129 0.2400 3.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9582 -1.1724 2.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4838 -0.8951 0.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3487 2.0053 -0.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0159 0.5900 -1.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2897 1.7290 -1.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0417 0.5378 -2.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6118 -1.2574 -1.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8883 0.4164 -0.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2071 -2.5770 -0.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0561 -0.8467 1.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7100 -2.5696 1.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6216 -2.2008 1.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2091 -1.1991 2.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2139 1.1841 1.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2063 2.1081 0.6885 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1466 1.3021 2.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0403 -0.2173 0.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3007 -1.3552 -0.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2450 -1.7475 1.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7497 -4.0112 -1.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6098 -3.8908 0.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8522 -4.9083 -1.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7267 -3.6550 -0.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3554 -3.7700 -3.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9146 -2.5965 -2.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9725 -1.8054 -4.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9831 -3.0854 -3.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1015 -0.5832 -2.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2450 -1.6428 -2.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3687 1.2433 -3.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4847 3.4252 0.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4752 5.3106 1.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0551 3.9386 0.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9823 5.2931 0.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3111 5.7189 0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9479 5.6061 2.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6268 3.7736 2.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9286 3.8079 1.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3509 5.2032 2.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 12 11 1 0 0 0 0 2 1 2 3 0 0 0 3 2 1 0 0 0 0 29 30 1 0 0 0 0 20 21 1 0 0 0 0 12 13 1 0 0 0 0 11 10 1 0 0 0 0 15 14 1 0 0 0 0 14 13 1 0 0 0 0 15 10 1 0 0 0 0 5 4 1 0 0 0 0 2 29 1 0 0 0 0 5 6 1 0 0 0 0 29 31 1 0 0 0 0 20 19 1 0 0 0 0 10 9 1 0 0 0 0 9 8 1 0 0 0 0 8 7 1 0 0 0 0 7 15 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 1 0 0 0 17 19 1 0 0 0 0 17 18 1 1 0 0 0 17 24 1 0 0 0 0 11 49 1 1 0 0 0 4 3 1 0 0 0 0 26 27 1 0 0 0 0 31 32 1 0 0 0 0 15 16 1 1 0 0 0 7 5 1 0 0 0 0 27 28 2 0 0 0 0 24 26 1 0 0 0 0 27 71 1 0 0 0 0 26 11 1 0 0 0 0 10 48 1 6 0 0 0 12 17 1 0 0 0 0 12 50 1 6 0 0 0 5 39 1 1 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 6 42 1 0 0 0 0 4 37 1 0 0 0 0 4 38 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 29 72 1 6 0 0 0 31 76 1 0 0 0 0 31 77 1 0 0 0 0 32 78 1 0 0 0 0 32 79 1 0 0 0 0 32 80 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 20 63 1 0 0 0 0 20 64 1 0 0 0 0 21 65 1 6 0 0 0 23 67 1 0 0 0 0 23 68 1 0 0 0 0 19 61 1 0 0 0 0 19 62 1 0 0 0 0 26 70 1 6 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 7 43 1 6 0 0 0 22 66 1 0 0 0 0 25 69 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 18 60 1 0 0 0 0 16 55 1 0 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 M END > <DATABASE_ID> NP0025444 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]4([H])[C@]3([H])[C@@]([H])(C([H])=O)[C@]2(O[H])C1([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=C([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C29H48O3/c1-7-18(2)19(3)8-9-20(4)22-10-11-23-26-24(13-14-27(22,23)5)28(6)15-12-21(31)16-29(28,32)25(26)17-30/h17-18,20-26,31-32H,3,7-16H2,1-2,4-6H3/t18-,20-,21+,22-,23+,24+,25-,26+,27-,28-,29-/m1/s1 > <INCHI_KEY> CEGURIGIWXYEOU-KXITXUQDSA-N > <FORMULA> C29H48O3 > <MOLECULAR_WEIGHT> 444.7 > <EXACT_MASS> 444.360345406 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 80 > <JCHEM_AVERAGE_POLARIZABILITY> 54.21515937881247 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (3R,3aR,5aS,5bR,8S,9aR,10R,10aS,10bS)-8,9a-dihydroxy-3a,5b-dimethyl-3-[(2R,6R)-6-methyl-5-methylideneoctan-2-yl]-hexadecahydrocyclopenta[a]fluorene-10-carbaldehyde > <ALOGPS_LOGP> 5.14 > <JCHEM_LOGP> 5.445783747333337 > <ALOGPS_LOGS> -6.03 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 15.288456338230777 > <JCHEM_PKA_STRONGEST_ACIDIC> 13.886407805242438 > <JCHEM_PKA_STRONGEST_BASIC> -2.7264476651019587 > <JCHEM_POLAR_SURFACE_AREA> 57.53 > <JCHEM_REFRACTIVITY> 130.7376 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 4.16e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> (3R,3aR,5aS,5bR,8S,9aR,10R,10aS,10bS)-8,9a-dihydroxy-3a,5b-dimethyl-3-[(2R,6R)-6-methyl-5-methylideneoctan-2-yl]-dodecahydro-1H-cyclopenta[a]fluorene-10-carbaldehyde > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0025444 (Orostanal)RDKit 3D 80 83 0 0 0 0 0 0 0 0999 V2000 -4.4811 3.3025 3.7031 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9397 2.9516 2.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3181 1.5144 2.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3895 0.7984 1.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8918 0.7010 1.5994 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7442 -0.1126 2.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0575 0.0953 0.4297 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1753 0.9453 -0.8743 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8580 0.7926 -1.6468 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1384 -0.3170 -0.9058 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3635 -0.4801 -1.1002 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8022 -1.7293 -0.3148 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4621 -1.6271 1.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0398 -1.3223 1.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5139 -0.0807 0.5891 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1217 1.1954 1.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2748 -1.9632 -0.7616 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2692 -1.2806 0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5716 -3.4813 -0.7963 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8683 -3.8301 -1.5344 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0388 -3.0775 -2.8594 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0807 -2.1056 -2.7140 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7671 -2.3487 -3.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3066 -1.3474 -2.2220 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1936 -0.2194 -2.2455 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 -0.8408 -2.4973 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8373 0.3315 -3.4456 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2509 0.2944 -4.5256 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1513 3.9639 1.3661 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8399 4.6653 0.9894 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2345 5.0140 1.6919 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6124 4.4085 1.9275 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2230 4.3296 3.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3517 2.5716 4.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3369 1.5058 1.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3871 0.9332 3.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4822 1.3093 0.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7796 -0.2155 1.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5252 1.7147 1.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7375 -0.0219 3.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4129 0.2400 3.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9582 -1.1724 2.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4838 -0.8951 0.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3487 2.0053 -0.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0159 0.5900 -1.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2897 1.7290 -1.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0417 0.5378 -2.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6118 -1.2574 -1.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8883 0.4164 -0.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2071 -2.5770 -0.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0561 -0.8467 1.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7100 -2.5696 1.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6216 -2.2008 1.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2091 -1.1991 2.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2139 1.1841 1.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2063 2.1081 0.6885 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1466 1.3021 2.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0403 -0.2173 0.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3007 -1.3552 -0.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2450 -1.7475 1.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7497 -4.0112 -1.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6098 -3.8908 0.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8522 -4.9083 -1.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7267 -3.6550 -0.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3554 -3.7700 -3.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9146 -2.5965 -2.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9725 -1.8054 -4.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9831 -3.0854 -3.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1015 -0.5832 -2.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2450 -1.6428 -2.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3687 1.2433 -3.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4847 3.4252 0.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4752 5.3106 1.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0551 3.9386 0.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9823 5.2931 0.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3111 5.7189 0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9479 5.6061 2.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6268 3.7736 2.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9286 3.8079 1.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3509 5.2032 2.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 12 11 1 0 2 1 2 3 3 2 1 0 29 30 1 0 20 21 1 0 12 13 1 0 11 10 1 0 15 14 1 0 14 13 1 0 15 10 1 0 5 4 1 0 2 29 1 0 5 6 1 0 29 31 1 0 20 19 1 0 10 9 1 0 9 8 1 0 8 7 1 0 7 15 1 0 21 23 1 0 21 22 1 0 23 24 1 0 24 25 1 1 17 19 1 0 17 18 1 1 17 24 1 0 11 49 1 1 4 3 1 0 26 27 1 0 31 32 1 0 15 16 1 1 7 5 1 0 27 28 2 0 24 26 1 0 27 71 1 0 26 11 1 0 10 48 1 6 12 17 1 0 12 50 1 6 5 39 1 1 6 40 1 0 6 41 1 0 6 42 1 0 4 37 1 0 4 38 1 0 3 35 1 0 3 36 1 0 29 72 1 6 31 76 1 0 31 77 1 0 32 78 1 0 32 79 1 0 32 80 1 0 1 33 1 0 1 34 1 0 30 73 1 0 30 74 1 0 30 75 1 0 20 63 1 0 20 64 1 0 21 65 1 6 23 67 1 0 23 68 1 0 19 61 1 0 19 62 1 0 26 70 1 6 14 53 1 0 14 54 1 0 13 51 1 0 13 52 1 0 9 46 1 0 9 47 1 0 8 44 1 0 8 45 1 0 7 43 1 6 22 66 1 0 25 69 1 0 18 58 1 0 18 59 1 0 18 60 1 0 16 55 1 0 16 56 1 0 16 57 1 0 M END PDB for NP0025444 (Orostanal)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 -4.481 3.303 3.703 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.940 2.952 2.488 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.318 1.514 2.191 0.00 0.00 C+0 HETATM 4 C UNK 0 -4.389 0.798 1.195 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.892 0.701 1.599 0.00 0.00 C+0 HETATM 6 C UNK 0 -2.744 -0.113 2.889 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.058 0.095 0.430 0.00 0.00 C+0 HETATM 8 C UNK 0 -2.175 0.945 -0.874 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.858 0.793 -1.647 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.138 -0.317 -0.906 0.00 0.00 C+0 HETATM 11 C UNK 0 1.363 -0.480 -1.100 0.00 0.00 C+0 HETATM 12 C UNK 0 1.802 -1.729 -0.315 0.00 0.00 C+0 HETATM 13 C UNK 0 1.462 -1.627 1.175 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.040 -1.322 1.385 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.514 -0.081 0.589 0.00 0.00 C+0 HETATM 16 C UNK 0 0.122 1.195 1.196 0.00 0.00 C+0 HETATM 17 C UNK 0 3.275 -1.963 -0.762 0.00 0.00 C+0 HETATM 18 C UNK 0 4.269 -1.281 0.202 0.00 0.00 C+0 HETATM 19 C UNK 0 3.572 -3.481 -0.796 0.00 0.00 C+0 HETATM 20 C UNK 0 4.868 -3.830 -1.534 0.00 0.00 C+0 HETATM 21 C UNK 0 5.039 -3.078 -2.859 0.00 0.00 C+0 HETATM 22 O UNK 0 6.081 -2.106 -2.714 0.00 0.00 O+0 HETATM 23 C UNK 0 3.767 -2.349 -3.297 0.00 0.00 C+0 HETATM 24 C UNK 0 3.307 -1.347 -2.222 0.00 0.00 C+0 HETATM 25 O UNK 0 4.194 -0.219 -2.245 0.00 0.00 O+0 HETATM 26 C UNK 0 1.866 -0.841 -2.497 0.00 0.00 C+0 HETATM 27 C UNK 0 1.837 0.332 -3.446 0.00 0.00 C+0 HETATM 28 O UNK 0 1.251 0.294 -4.526 0.00 0.00 O+0 HETATM 29 C UNK 0 -5.151 3.964 1.366 0.00 0.00 C+0 HETATM 30 C UNK 0 -3.840 4.665 0.989 0.00 0.00 C+0 HETATM 31 C UNK 0 -6.234 5.014 1.692 0.00 0.00 C+0 HETATM 32 C UNK 0 -7.612 4.409 1.928 0.00 0.00 C+0 HETATM 33 H UNK 0 -4.223 4.330 3.942 0.00 0.00 H+0 HETATM 34 H UNK 0 -4.352 2.572 4.495 0.00 0.00 H+0 HETATM 35 H UNK 0 -6.337 1.506 1.781 0.00 0.00 H+0 HETATM 36 H UNK 0 -5.387 0.933 3.117 0.00 0.00 H+0 HETATM 37 H UNK 0 -4.482 1.309 0.231 0.00 0.00 H+0 HETATM 38 H UNK 0 -4.780 -0.216 1.035 0.00 0.00 H+0 HETATM 39 H UNK 0 -2.525 1.715 1.796 0.00 0.00 H+0 HETATM 40 H UNK 0 -1.738 -0.022 3.301 0.00 0.00 H+0 HETATM 41 H UNK 0 -3.413 0.240 3.678 0.00 0.00 H+0 HETATM 42 H UNK 0 -2.958 -1.172 2.717 0.00 0.00 H+0 HETATM 43 H UNK 0 -2.484 -0.895 0.208 0.00 0.00 H+0 HETATM 44 H UNK 0 -2.349 2.005 -0.659 0.00 0.00 H+0 HETATM 45 H UNK 0 -3.016 0.590 -1.481 0.00 0.00 H+0 HETATM 46 H UNK 0 -0.290 1.729 -1.627 0.00 0.00 H+0 HETATM 47 H UNK 0 -1.042 0.538 -2.695 0.00 0.00 H+0 HETATM 48 H UNK 0 -0.612 -1.257 -1.234 0.00 0.00 H+0 HETATM 49 H UNK 0 1.888 0.416 -0.749 0.00 0.00 H+0 HETATM 50 H UNK 0 1.207 -2.577 -0.692 0.00 0.00 H+0 HETATM 51 H UNK 0 2.056 -0.847 1.661 0.00 0.00 H+0 HETATM 52 H UNK 0 1.710 -2.570 1.677 0.00 0.00 H+0 HETATM 53 H UNK 0 -0.622 -2.201 1.078 0.00 0.00 H+0 HETATM 54 H UNK 0 -0.209 -1.199 2.458 0.00 0.00 H+0 HETATM 55 H UNK 0 1.214 1.184 1.155 0.00 0.00 H+0 HETATM 56 H UNK 0 -0.206 2.108 0.689 0.00 0.00 H+0 HETATM 57 H UNK 0 -0.147 1.302 2.252 0.00 0.00 H+0 HETATM 58 H UNK 0 4.040 -0.217 0.333 0.00 0.00 H+0 HETATM 59 H UNK 0 5.301 -1.355 -0.156 0.00 0.00 H+0 HETATM 60 H UNK 0 4.245 -1.748 1.193 0.00 0.00 H+0 HETATM 61 H UNK 0 2.750 -4.011 -1.296 0.00 0.00 H+0 HETATM 62 H UNK 0 3.610 -3.891 0.221 0.00 0.00 H+0 HETATM 63 H UNK 0 4.852 -4.908 -1.738 0.00 0.00 H+0 HETATM 64 H UNK 0 5.727 -3.655 -0.875 0.00 0.00 H+0 HETATM 65 H UNK 0 5.355 -3.770 -3.647 0.00 0.00 H+0 HETATM 66 H UNK 0 6.915 -2.596 -2.593 0.00 0.00 H+0 HETATM 67 H UNK 0 3.973 -1.805 -4.228 0.00 0.00 H+0 HETATM 68 H UNK 0 2.983 -3.085 -3.509 0.00 0.00 H+0 HETATM 69 H UNK 0 5.101 -0.583 -2.356 0.00 0.00 H+0 HETATM 70 H UNK 0 1.245 -1.643 -2.918 0.00 0.00 H+0 HETATM 71 H UNK 0 2.369 1.243 -3.123 0.00 0.00 H+0 HETATM 72 H UNK 0 -5.485 3.425 0.469 0.00 0.00 H+0 HETATM 73 H UNK 0 -3.475 5.311 1.796 0.00 0.00 H+0 HETATM 74 H UNK 0 -3.055 3.939 0.756 0.00 0.00 H+0 HETATM 75 H UNK 0 -3.982 5.293 0.103 0.00 0.00 H+0 HETATM 76 H UNK 0 -6.311 5.719 0.854 0.00 0.00 H+0 HETATM 77 H UNK 0 -5.948 5.606 2.570 0.00 0.00 H+0 HETATM 78 H UNK 0 -7.627 3.774 2.818 0.00 0.00 H+0 HETATM 79 H UNK 0 -7.929 3.808 1.069 0.00 0.00 H+0 HETATM 80 H UNK 0 -8.351 5.203 2.074 0.00 0.00 H+0 CONECT 1 2 33 34 CONECT 2 1 3 29 CONECT 3 2 4 35 36 CONECT 4 5 3 37 38 CONECT 5 4 6 7 39 CONECT 6 5 40 41 42 CONECT 7 8 15 5 43 CONECT 8 9 7 44 45 CONECT 9 10 8 46 47 CONECT 10 11 15 9 48 CONECT 11 12 10 49 26 CONECT 12 11 13 17 50 CONECT 13 12 14 51 52 CONECT 14 15 13 53 54 CONECT 15 14 10 7 16 CONECT 16 15 55 56 57 CONECT 17 19 18 24 12 CONECT 18 17 58 59 60 CONECT 19 20 17 61 62 CONECT 20 21 19 63 64 CONECT 21 20 23 22 65 CONECT 22 21 66 CONECT 23 21 24 67 68 CONECT 24 23 25 17 26 CONECT 25 24 69 CONECT 26 27 24 11 70 CONECT 27 26 28 71 CONECT 28 27 CONECT 29 30 2 31 72 CONECT 30 29 73 74 75 CONECT 31 29 32 76 77 CONECT 32 31 78 79 80 CONECT 33 1 CONECT 34 1 CONECT 35 3 CONECT 36 3 CONECT 37 4 CONECT 38 4 CONECT 39 5 CONECT 40 6 CONECT 41 6 CONECT 42 6 CONECT 43 7 CONECT 44 8 CONECT 45 8 CONECT 46 9 CONECT 47 9 CONECT 48 10 CONECT 49 11 CONECT 50 12 CONECT 51 13 CONECT 52 13 CONECT 53 14 CONECT 54 14 CONECT 55 16 CONECT 56 16 CONECT 57 16 CONECT 58 18 CONECT 59 18 CONECT 60 18 CONECT 61 19 CONECT 62 19 CONECT 63 20 CONECT 64 20 CONECT 65 21 CONECT 66 22 CONECT 67 23 CONECT 68 23 CONECT 69 25 CONECT 70 26 CONECT 71 27 CONECT 72 29 CONECT 73 30 CONECT 74 30 CONECT 75 30 CONECT 76 31 CONECT 77 31 CONECT 78 32 CONECT 79 32 CONECT 80 32 MASTER 0 0 0 0 0 0 0 0 80 0 166 0 END SMILES for NP0025444 (Orostanal)[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]4([H])[C@]3([H])[C@@]([H])(C([H])=O)[C@]2(O[H])C1([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=C([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] INCHI for NP0025444 (Orostanal)InChI=1S/C29H48O3/c1-7-18(2)19(3)8-9-20(4)22-10-11-23-26-24(13-14-27(22,23)5)28(6)15-12-21(31)16-29(28,32)25(26)17-30/h17-18,20-26,31-32H,3,7-16H2,1-2,4-6H3/t18-,20-,21+,22-,23+,24+,25-,26+,27-,28-,29-/m1/s1 3D Structure for NP0025444 (Orostanal) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C29H48O3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 444.7000 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 444.36035 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (3R,3aR,5aS,5bR,8S,9aR,10R,10aS,10bS)-8,9a-dihydroxy-3a,5b-dimethyl-3-[(2R,6R)-6-methyl-5-methylideneoctan-2-yl]-hexadecahydrocyclopenta[a]fluorene-10-carbaldehyde | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (3R,3aR,5aS,5bR,8S,9aR,10R,10aS,10bS)-8,9a-dihydroxy-3a,5b-dimethyl-3-[(2R,6R)-6-methyl-5-methylideneoctan-2-yl]-dodecahydro-1H-cyclopenta[a]fluorene-10-carbaldehyde | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]4([H])[C@]3([H])[C@@]([H])(C([H])=O)[C@]2(O[H])C1([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=C([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C29H48O3/c1-7-18(2)19(3)8-9-20(4)22-10-11-23-26-24(13-14-27(22,23)5)28(6)15-12-21(31)16-29(28,32)25(26)17-30/h17-18,20-26,31-32H,3,7-16H2,1-2,4-6H3/t18-,20-,21+,22-,23+,24+,25-,26+,27-,28-,29-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | CEGURIGIWXYEOU-KXITXUQDSA-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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