Showing NP-Card for (+)-(5α,24E)-15α-hydroxylanosta-7,9(11),24-trien-3-oxo-26-AL (NP0018743)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 03:22:43 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:29:02 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0018743 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | (+)-(5α,24E)-15α-hydroxylanosta-7,9(11),24-trien-3-oxo-26-AL | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (+)-(5α,24E)-15α-hydroxylanosta-7,9(11),24-trien-3-oxo-26-AL is found in Ganoderma luteomarginatum. It was first documented in 2018 (PMID: 30240975). Based on a literature review very few articles have been published on (+)-(5alpha,24E)-15alpha-hydroxylanosta-7,9(11),24-trien-3-oxo-26-AL. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0018743 ((+)-(5α,24E)-15α-hydroxylanosta-7,9(11),24-trien-3-oxo-26-AL)Mrv1652307042107413D 77 80 0 0 0 0 999 V2000 7.9620 1.0074 -0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9278 0.6660 -1.4584 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0260 1.2208 -2.7977 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1547 0.9305 -3.6574 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9278 -0.1387 -1.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8337 -0.7010 0.2209 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5740 -0.3188 0.9217 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3047 -0.7665 0.2137 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3417 -2.2747 0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0838 -0.3166 0.9666 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0987 1.2268 1.1027 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6504 1.6564 1.1671 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4028 2.4423 2.2999 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0782 0.3375 1.2535 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1255 -0.1827 2.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4699 0.3858 0.8451 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3013 1.2706 1.3159 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7378 1.3702 0.9372 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2295 0.0753 0.3320 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6403 0.2481 -0.1180 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6010 -0.3042 0.9415 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0356 1.6905 -0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9151 -0.4886 -1.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6726 -0.0508 -2.2342 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2224 -1.7869 -1.5716 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7553 -1.7356 -1.2813 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2939 -0.4160 -0.7196 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1806 0.5590 -1.8781 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9457 -0.5971 -0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1719 -1.6315 -0.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2031 -1.8162 0.1101 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7836 -0.4703 0.2639 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7575 0.2379 -1.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4726 0.0776 -0.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5375 1.5823 0.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7253 1.6705 -0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8359 1.8705 -3.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1987 -0.3618 -1.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0925 -1.7753 0.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6733 -0.2181 0.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5593 0.7943 0.9892 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6153 -0.7402 1.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2727 -0.3593 -0.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5606 -2.6613 0.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1209 -2.6896 -0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3421 -2.6869 0.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0776 -0.7541 1.9567 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6497 1.5088 2.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5608 1.7138 0.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3302 2.2397 0.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0493 3.1940 2.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2491 -1.2703 2.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8282 0.0536 3.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9193 0.3814 3.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9425 1.9928 2.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8539 2.2408 0.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3012 1.5630 1.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2201 -0.6766 1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5073 -1.3916 0.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6084 0.0763 0.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1984 0.0759 1.9218 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4573 2.1975 -1.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0753 2.2485 0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1041 1.6642 -0.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7450 -2.5231 -0.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4294 -2.1783 -2.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2278 -1.8496 -2.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5088 -2.5936 -0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2046 0.3015 -2.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9579 0.3403 -2.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1696 1.6042 -1.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5700 -2.3199 -1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1810 -2.4518 0.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8047 -2.3738 -0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6661 0.7887 -1.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6375 -0.5359 -1.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1287 0.9016 -1.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 2 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 1 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 1 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 6 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 6 0 0 0 32 10 1 0 0 0 0 32 14 1 0 0 0 0 29 16 1 0 0 0 0 27 19 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 3 37 1 0 0 0 0 5 38 1 0 0 0 0 6 39 1 0 0 0 0 6 40 1 0 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 8 43 1 6 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 10 47 1 1 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 12 50 1 6 0 0 0 13 51 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 17 55 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 58 1 1 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 30 72 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 M END 3D MOL for NP0018743 ((+)-(5α,24E)-15α-hydroxylanosta-7,9(11),24-trien-3-oxo-26-AL)RDKit 3D 77 80 0 0 0 0 0 0 0 0999 V2000 7.9620 1.0074 -0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9278 0.6660 -1.4584 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0260 1.2208 -2.7977 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1547 0.9305 -3.6574 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9278 -0.1387 -1.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8337 -0.7010 0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5740 -0.3188 0.9217 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3047 -0.7665 0.2137 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3417 -2.2747 0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0838 -0.3166 0.9666 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0987 1.2268 1.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6504 1.6564 1.1671 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4028 2.4423 2.2999 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0782 0.3375 1.2535 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1255 -0.1827 2.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4699 0.3858 0.8451 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3013 1.2706 1.3159 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7378 1.3702 0.9372 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2295 0.0753 0.3320 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6403 0.2481 -0.1180 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6010 -0.3042 0.9415 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0356 1.6905 -0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9151 -0.4886 -1.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6726 -0.0508 -2.2342 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2224 -1.7869 -1.5716 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7553 -1.7356 -1.2813 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2939 -0.4160 -0.7196 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1806 0.5590 -1.8781 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9457 -0.5971 -0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1719 -1.6315 -0.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2031 -1.8162 0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7836 -0.4703 0.2639 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7575 0.2379 -1.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4726 0.0776 -0.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5375 1.5823 0.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7253 1.6705 -0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8359 1.8705 -3.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1987 -0.3618 -1.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0925 -1.7753 0.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6733 -0.2181 0.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5593 0.7943 0.9892 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6153 -0.7402 1.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2727 -0.3593 -0.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5606 -2.6613 0.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1209 -2.6896 -0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3421 -2.6869 0.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0776 -0.7541 1.9567 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6497 1.5088 2.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5608 1.7138 0.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3302 2.2397 0.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0493 3.1940 2.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2491 -1.2703 2.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8282 0.0536 3.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9193 0.3814 3.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9425 1.9928 2.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8539 2.2408 0.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3012 1.5630 1.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2201 -0.6766 1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5073 -1.3916 0.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6084 0.0763 0.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1984 0.0759 1.9218 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4573 2.1975 -1.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0753 2.2485 0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1041 1.6642 -0.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7450 -2.5231 -0.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4294 -2.1783 -2.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2278 -1.8496 -2.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5088 -2.5936 -0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2046 0.3015 -2.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9579 0.3403 -2.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1696 1.6042 -1.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5700 -2.3199 -1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1810 -2.4518 0.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8047 -2.3738 -0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6661 0.7887 -1.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6375 -0.5359 -1.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1287 0.9016 -1.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 2 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 1 14 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 1 20 22 1 0 20 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 6 27 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 1 6 32 10 1 0 32 14 1 0 29 16 1 0 27 19 1 0 1 34 1 0 1 35 1 0 1 36 1 0 3 37 1 0 5 38 1 0 6 39 1 0 6 40 1 0 7 41 1 0 7 42 1 0 8 43 1 6 9 44 1 0 9 45 1 0 9 46 1 0 10 47 1 1 11 48 1 0 11 49 1 0 12 50 1 6 13 51 1 0 15 52 1 0 15 53 1 0 15 54 1 0 17 55 1 0 18 56 1 0 18 57 1 0 19 58 1 1 21 59 1 0 21 60 1 0 21 61 1 0 22 62 1 0 22 63 1 0 22 64 1 0 25 65 1 0 25 66 1 0 26 67 1 0 26 68 1 0 28 69 1 0 28 70 1 0 28 71 1 0 30 72 1 0 31 73 1 0 31 74 1 0 33 75 1 0 33 76 1 0 33 77 1 0 M END 3D SDF for NP0018743 ((+)-(5α,24E)-15α-hydroxylanosta-7,9(11),24-trien-3-oxo-26-AL)Mrv1652307042107413D 77 80 0 0 0 0 999 V2000 7.9620 1.0074 -0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9278 0.6660 -1.4584 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0260 1.2208 -2.7977 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1547 0.9305 -3.6574 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9278 -0.1387 -1.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8337 -0.7010 0.2209 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5740 -0.3188 0.9217 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3047 -0.7665 0.2137 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3417 -2.2747 0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0838 -0.3166 0.9666 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0987 1.2268 1.1027 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6504 1.6564 1.1671 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4028 2.4423 2.2999 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0782 0.3375 1.2535 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1255 -0.1827 2.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4699 0.3858 0.8451 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3013 1.2706 1.3159 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7378 1.3702 0.9372 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2295 0.0753 0.3320 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6403 0.2481 -0.1180 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6010 -0.3042 0.9415 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0356 1.6905 -0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9151 -0.4886 -1.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6726 -0.0508 -2.2342 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2224 -1.7869 -1.5716 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7553 -1.7356 -1.2813 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2939 -0.4160 -0.7196 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1806 0.5590 -1.8781 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9457 -0.5971 -0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1719 -1.6315 -0.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2031 -1.8162 0.1101 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7836 -0.4703 0.2639 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7575 0.2379 -1.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4726 0.0776 -0.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5375 1.5823 0.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7253 1.6705 -0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8359 1.8705 -3.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1987 -0.3618 -1.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0925 -1.7753 0.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6733 -0.2181 0.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5593 0.7943 0.9892 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6153 -0.7402 1.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2727 -0.3593 -0.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5606 -2.6613 0.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1209 -2.6896 -0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3421 -2.6869 0.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0776 -0.7541 1.9567 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6497 1.5088 2.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5608 1.7138 0.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3302 2.2397 0.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0493 3.1940 2.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2491 -1.2703 2.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8282 0.0536 3.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9193 0.3814 3.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9425 1.9928 2.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8539 2.2408 0.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3012 1.5630 1.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2201 -0.6766 1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5073 -1.3916 0.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6084 0.0763 0.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1984 0.0759 1.9218 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4573 2.1975 -1.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0753 2.2485 0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1041 1.6642 -0.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7450 -2.5231 -0.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4294 -2.1783 -2.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2278 -1.8496 -2.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5088 -2.5936 -0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2046 0.3015 -2.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9579 0.3403 -2.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1696 1.6042 -1.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5700 -2.3199 -1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1810 -2.4518 0.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8047 -2.3738 -0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6661 0.7887 -1.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6375 -0.5359 -1.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1287 0.9016 -1.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 2 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 1 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 1 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 6 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 6 0 0 0 32 10 1 0 0 0 0 32 14 1 0 0 0 0 29 16 1 0 0 0 0 27 19 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 3 37 1 0 0 0 0 5 38 1 0 0 0 0 6 39 1 0 0 0 0 6 40 1 0 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 8 43 1 6 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 10 47 1 1 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 12 50 1 6 0 0 0 13 51 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 17 55 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 58 1 1 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 30 72 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 M END > <DATABASE_ID> NP0018743 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]1([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(\C([H])=O)C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])=C3C(=C([H])C([H])([H])[C@@]4([H])C(C(=O)C([H])([H])C([H])([H])[C@]34C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C@]12C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C30H44O3/c1-19(18-31)9-8-10-20(2)23-17-26(33)30(7)22-11-12-24-27(3,4)25(32)14-15-28(24,5)21(22)13-16-29(23,30)6/h9,11,13,18,20,23-24,26,33H,8,10,12,14-17H2,1-7H3/b19-9+/t20-,23-,24+,26+,28-,29-,30-/m1/s1 > <INCHI_KEY> CQYCAQYQKRBNHY-HPCMVBPFSA-N > <FORMULA> C30H44O3 > <MOLECULAR_WEIGHT> 452.679 > <EXACT_MASS> 452.329045277 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 77 > <JCHEM_AVERAGE_POLARIZABILITY> 54.14358771666481 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2E,6R)-6-[(2S,7R,11R,12S,14R,15R)-12-hydroxy-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enal > <ALOGPS_LOGP> 6.11 > <JCHEM_LOGP> 5.710543849666667 > <ALOGPS_LOGS> -5.46 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 19.63517857538888 > <JCHEM_PKA_STRONGEST_BASIC> -0.435249945305182 > <JCHEM_POLAR_SURFACE_AREA> 54.370000000000005 > <JCHEM_REFRACTIVITY> 137.1463 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.57e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2E,6R)-6-[(2S,7R,11R,12S,14R,15R)-12-hydroxy-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enal > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0018743 ((+)-(5α,24E)-15α-hydroxylanosta-7,9(11),24-trien-3-oxo-26-AL)RDKit 3D 77 80 0 0 0 0 0 0 0 0999 V2000 7.9620 1.0074 -0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9278 0.6660 -1.4584 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0260 1.2208 -2.7977 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1547 0.9305 -3.6574 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9278 -0.1387 -1.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8337 -0.7010 0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5740 -0.3188 0.9217 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3047 -0.7665 0.2137 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3417 -2.2747 0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0838 -0.3166 0.9666 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0987 1.2268 1.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6504 1.6564 1.1671 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4028 2.4423 2.2999 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0782 0.3375 1.2535 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1255 -0.1827 2.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4699 0.3858 0.8451 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3013 1.2706 1.3159 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7378 1.3702 0.9372 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2295 0.0753 0.3320 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6403 0.2481 -0.1180 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6010 -0.3042 0.9415 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0356 1.6905 -0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9151 -0.4886 -1.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6726 -0.0508 -2.2342 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2224 -1.7869 -1.5716 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7553 -1.7356 -1.2813 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2939 -0.4160 -0.7196 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1806 0.5590 -1.8781 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9457 -0.5971 -0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1719 -1.6315 -0.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2031 -1.8162 0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7836 -0.4703 0.2639 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7575 0.2379 -1.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4726 0.0776 -0.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5375 1.5823 0.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7253 1.6705 -0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8359 1.8705 -3.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1987 -0.3618 -1.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0925 -1.7753 0.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6733 -0.2181 0.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5593 0.7943 0.9892 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6153 -0.7402 1.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2727 -0.3593 -0.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5606 -2.6613 0.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1209 -2.6896 -0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3421 -2.6869 0.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0776 -0.7541 1.9567 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6497 1.5088 2.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5608 1.7138 0.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3302 2.2397 0.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0493 3.1940 2.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2491 -1.2703 2.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8282 0.0536 3.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9193 0.3814 3.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9425 1.9928 2.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8539 2.2408 0.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3012 1.5630 1.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2201 -0.6766 1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5073 -1.3916 0.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6084 0.0763 0.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1984 0.0759 1.9218 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4573 2.1975 -1.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0753 2.2485 0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1041 1.6642 -0.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7450 -2.5231 -0.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4294 -2.1783 -2.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2278 -1.8496 -2.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5088 -2.5936 -0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2046 0.3015 -2.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9579 0.3403 -2.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1696 1.6042 -1.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5700 -2.3199 -1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1810 -2.4518 0.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8047 -2.3738 -0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6661 0.7887 -1.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6375 -0.5359 -1.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1287 0.9016 -1.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 2 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 1 14 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 1 20 22 1 0 20 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 6 27 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 1 6 32 10 1 0 32 14 1 0 29 16 1 0 27 19 1 0 1 34 1 0 1 35 1 0 1 36 1 0 3 37 1 0 5 38 1 0 6 39 1 0 6 40 1 0 7 41 1 0 7 42 1 0 8 43 1 6 9 44 1 0 9 45 1 0 9 46 1 0 10 47 1 1 11 48 1 0 11 49 1 0 12 50 1 6 13 51 1 0 15 52 1 0 15 53 1 0 15 54 1 0 17 55 1 0 18 56 1 0 18 57 1 0 19 58 1 1 21 59 1 0 21 60 1 0 21 61 1 0 22 62 1 0 22 63 1 0 22 64 1 0 25 65 1 0 25 66 1 0 26 67 1 0 26 68 1 0 28 69 1 0 28 70 1 0 28 71 1 0 30 72 1 0 31 73 1 0 31 74 1 0 33 75 1 0 33 76 1 0 33 77 1 0 M END PDB for NP0018743 ((+)-(5α,24E)-15α-hydroxylanosta-7,9(11),24-trien-3-oxo-26-AL)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 7.962 1.007 -0.429 0.00 0.00 C+0 HETATM 2 C UNK 0 6.928 0.666 -1.458 0.00 0.00 C+0 HETATM 3 C UNK 0 7.026 1.221 -2.798 0.00 0.00 C+0 HETATM 4 O UNK 0 6.155 0.931 -3.657 0.00 0.00 O+0 HETATM 5 C UNK 0 5.928 -0.139 -1.147 0.00 0.00 C+0 HETATM 6 C UNK 0 5.834 -0.701 0.221 0.00 0.00 C+0 HETATM 7 C UNK 0 4.574 -0.319 0.922 0.00 0.00 C+0 HETATM 8 C UNK 0 3.305 -0.767 0.214 0.00 0.00 C+0 HETATM 9 C UNK 0 3.342 -2.275 0.129 0.00 0.00 C+0 HETATM 10 C UNK 0 2.084 -0.317 0.967 0.00 0.00 C+0 HETATM 11 C UNK 0 2.099 1.227 1.103 0.00 0.00 C+0 HETATM 12 C UNK 0 0.650 1.656 1.167 0.00 0.00 C+0 HETATM 13 O UNK 0 0.403 2.442 2.300 0.00 0.00 O+0 HETATM 14 C UNK 0 -0.078 0.338 1.254 0.00 0.00 C+0 HETATM 15 C UNK 0 0.126 -0.183 2.660 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.470 0.386 0.845 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.301 1.271 1.316 0.00 0.00 C+0 HETATM 18 C UNK 0 -3.738 1.370 0.937 0.00 0.00 C+0 HETATM 19 C UNK 0 -4.229 0.075 0.332 0.00 0.00 C+0 HETATM 20 C UNK 0 -5.640 0.248 -0.118 0.00 0.00 C+0 HETATM 21 C UNK 0 -6.601 -0.304 0.942 0.00 0.00 C+0 HETATM 22 C UNK 0 -6.036 1.690 -0.336 0.00 0.00 C+0 HETATM 23 C UNK 0 -5.915 -0.489 -1.386 0.00 0.00 C+0 HETATM 24 O UNK 0 -6.673 -0.051 -2.234 0.00 0.00 O+0 HETATM 25 C UNK 0 -5.222 -1.787 -1.572 0.00 0.00 C+0 HETATM 26 C UNK 0 -3.755 -1.736 -1.281 0.00 0.00 C+0 HETATM 27 C UNK 0 -3.294 -0.416 -0.720 0.00 0.00 C+0 HETATM 28 C UNK 0 -3.181 0.559 -1.878 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.946 -0.597 -0.126 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.172 -1.632 -0.477 0.00 0.00 C+0 HETATM 31 C UNK 0 0.203 -1.816 0.110 0.00 0.00 C+0 HETATM 32 C UNK 0 0.784 -0.470 0.264 0.00 0.00 C+0 HETATM 33 C UNK 0 0.758 0.238 -1.069 0.00 0.00 C+0 HETATM 34 H UNK 0 8.473 0.078 -0.097 0.00 0.00 H+0 HETATM 35 H UNK 0 7.537 1.582 0.413 0.00 0.00 H+0 HETATM 36 H UNK 0 8.725 1.671 -0.898 0.00 0.00 H+0 HETATM 37 H UNK 0 7.836 1.871 -3.044 0.00 0.00 H+0 HETATM 38 H UNK 0 5.199 -0.362 -1.922 0.00 0.00 H+0 HETATM 39 H UNK 0 6.093 -1.775 0.252 0.00 0.00 H+0 HETATM 40 H UNK 0 6.673 -0.218 0.815 0.00 0.00 H+0 HETATM 41 H UNK 0 4.559 0.794 0.989 0.00 0.00 H+0 HETATM 42 H UNK 0 4.615 -0.740 1.947 0.00 0.00 H+0 HETATM 43 H UNK 0 3.273 -0.359 -0.814 0.00 0.00 H+0 HETATM 44 H UNK 0 2.561 -2.661 0.838 0.00 0.00 H+0 HETATM 45 H UNK 0 3.121 -2.690 -0.853 0.00 0.00 H+0 HETATM 46 H UNK 0 4.342 -2.687 0.406 0.00 0.00 H+0 HETATM 47 H UNK 0 2.078 -0.754 1.957 0.00 0.00 H+0 HETATM 48 H UNK 0 2.650 1.509 2.030 0.00 0.00 H+0 HETATM 49 H UNK 0 2.561 1.714 0.243 0.00 0.00 H+0 HETATM 50 H UNK 0 0.330 2.240 0.302 0.00 0.00 H+0 HETATM 51 H UNK 0 1.049 3.194 2.249 0.00 0.00 H+0 HETATM 52 H UNK 0 0.249 -1.270 2.713 0.00 0.00 H+0 HETATM 53 H UNK 0 -0.828 0.054 3.214 0.00 0.00 H+0 HETATM 54 H UNK 0 0.919 0.381 3.206 0.00 0.00 H+0 HETATM 55 H UNK 0 -1.942 1.993 2.034 0.00 0.00 H+0 HETATM 56 H UNK 0 -3.854 2.241 0.288 0.00 0.00 H+0 HETATM 57 H UNK 0 -4.301 1.563 1.873 0.00 0.00 H+0 HETATM 58 H UNK 0 -4.220 -0.677 1.161 0.00 0.00 H+0 HETATM 59 H UNK 0 -6.507 -1.392 0.953 0.00 0.00 H+0 HETATM 60 H UNK 0 -7.608 0.076 0.723 0.00 0.00 H+0 HETATM 61 H UNK 0 -6.198 0.076 1.922 0.00 0.00 H+0 HETATM 62 H UNK 0 -5.457 2.197 -1.111 0.00 0.00 H+0 HETATM 63 H UNK 0 -6.075 2.248 0.632 0.00 0.00 H+0 HETATM 64 H UNK 0 -7.104 1.664 -0.687 0.00 0.00 H+0 HETATM 65 H UNK 0 -5.745 -2.523 -0.894 0.00 0.00 H+0 HETATM 66 H UNK 0 -5.429 -2.178 -2.602 0.00 0.00 H+0 HETATM 67 H UNK 0 -3.228 -1.850 -2.272 0.00 0.00 H+0 HETATM 68 H UNK 0 -3.509 -2.594 -0.636 0.00 0.00 H+0 HETATM 69 H UNK 0 -2.205 0.302 -2.385 0.00 0.00 H+0 HETATM 70 H UNK 0 -3.958 0.340 -2.632 0.00 0.00 H+0 HETATM 71 H UNK 0 -3.170 1.604 -1.540 0.00 0.00 H+0 HETATM 72 H UNK 0 -1.570 -2.320 -1.190 0.00 0.00 H+0 HETATM 73 H UNK 0 0.181 -2.452 0.995 0.00 0.00 H+0 HETATM 74 H UNK 0 0.805 -2.374 -0.675 0.00 0.00 H+0 HETATM 75 H UNK 0 1.666 0.789 -1.317 0.00 0.00 H+0 HETATM 76 H UNK 0 0.638 -0.536 -1.854 0.00 0.00 H+0 HETATM 77 H UNK 0 -0.129 0.902 -1.165 0.00 0.00 H+0 CONECT 1 2 34 35 36 CONECT 2 1 3 5 CONECT 3 2 4 37 CONECT 4 3 CONECT 5 2 6 38 CONECT 6 5 7 39 40 CONECT 7 6 8 41 42 CONECT 8 7 9 10 43 CONECT 9 8 44 45 46 CONECT 10 8 11 32 47 CONECT 11 10 12 48 49 CONECT 12 11 13 14 50 CONECT 13 12 51 CONECT 14 12 15 16 32 CONECT 15 14 52 53 54 CONECT 16 14 17 29 CONECT 17 16 18 55 CONECT 18 17 19 56 57 CONECT 19 18 20 27 58 CONECT 20 19 21 22 23 CONECT 21 20 59 60 61 CONECT 22 20 62 63 64 CONECT 23 20 24 25 CONECT 24 23 CONECT 25 23 26 65 66 CONECT 26 25 27 67 68 CONECT 27 26 28 29 19 CONECT 28 27 69 70 71 CONECT 29 27 30 16 CONECT 30 29 31 72 CONECT 31 30 32 73 74 CONECT 32 31 33 10 14 CONECT 33 32 75 76 77 CONECT 34 1 CONECT 35 1 CONECT 36 1 CONECT 37 3 CONECT 38 5 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 13 CONECT 52 15 CONECT 53 15 CONECT 54 15 CONECT 55 17 CONECT 56 18 CONECT 57 18 CONECT 58 19 CONECT 59 21 CONECT 60 21 CONECT 61 21 CONECT 62 22 CONECT 63 22 CONECT 64 22 CONECT 65 25 CONECT 66 25 CONECT 67 26 CONECT 68 26 CONECT 69 28 CONECT 70 28 CONECT 71 28 CONECT 72 30 CONECT 73 31 CONECT 74 31 CONECT 75 33 CONECT 76 33 CONECT 77 33 MASTER 0 0 0 0 0 0 0 0 77 0 160 0 END SMILES for NP0018743 ((+)-(5α,24E)-15α-hydroxylanosta-7,9(11),24-trien-3-oxo-26-AL)[H]O[C@@]1([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(\C([H])=O)C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])=C3C(=C([H])C([H])([H])[C@@]4([H])C(C(=O)C([H])([H])C([H])([H])[C@]34C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C@]12C([H])([H])[H] INCHI for NP0018743 ((+)-(5α,24E)-15α-hydroxylanosta-7,9(11),24-trien-3-oxo-26-AL)InChI=1S/C30H44O3/c1-19(18-31)9-8-10-20(2)23-17-26(33)30(7)22-11-12-24-27(3,4)25(32)14-15-28(24,5)21(22)13-16-29(23,30)6/h9,11,13,18,20,23-24,26,33H,8,10,12,14-17H2,1-7H3/b19-9+/t20-,23-,24+,26+,28-,29-,30-/m1/s1 3D Structure for NP0018743 ((+)-(5α,24E)-15α-hydroxylanosta-7,9(11),24-trien-3-oxo-26-AL) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C30H44O3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 452.6790 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 452.32905 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2E,6R)-6-[(2S,7R,11R,12S,14R,15R)-12-hydroxy-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enal | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2E,6R)-6-[(2S,7R,11R,12S,14R,15R)-12-hydroxy-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enal | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | C[C@H](CC\C=C(/C)C=O)[C@H]1C[C@H](O)[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C30H44O3/c1-19(18-31)9-8-10-20(2)23-17-26(33)30(7)22-11-12-24-27(3,4)25(32)14-15-28(24,5)21(22)13-16-29(23,30)6/h9,11,13,18,20,23-24,26,33H,8,10,12,14-17H2,1-7H3/b19-9+/t20-,23-,24+,26+,28-,29-,30-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | CQYCAQYQKRBNHY-HPCMVBPFSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA023764 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78442206 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139591016 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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