Showing NP-Card for (+)-(5α,24E)-3β,11α-dihydroxylanosta-8,24-dien-7-oxo-26-AL (NP0018748)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 03:22:54 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:29:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0018748 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | (+)-(5α,24E)-3β,11α-dihydroxylanosta-8,24-dien-7-oxo-26-AL | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (+)-(5α,24E)-3β,11α-dihydroxylanosta-8,24-dien-7-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)-3beta,11alpha-dihydroxylanosta-8,24-dien-7-oxo-26-AL. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0018748 ((+)-(5α,24E)-3β,11α-dihydroxylanosta-8,24-dien-7-oxo-26-AL)Mrv1652307042107423D 80 83 0 0 0 0 999 V2000 6.0634 -0.2997 1.9772 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7152 0.5044 0.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0804 0.1601 0.4876 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6618 -0.8189 1.0110 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0791 1.5280 0.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7359 2.0016 0.7246 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7658 2.0789 -0.4119 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3891 0.8896 -1.1557 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6343 0.2489 -1.7858 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4649 -0.1174 -0.6774 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7046 -0.8947 0.5540 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3356 -1.4623 0.9868 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4735 -1.1049 -0.1801 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7492 -2.0776 -1.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9585 -0.9482 0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6386 0.1270 -0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1161 1.1666 -1.1544 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8609 1.2309 -2.3480 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3057 0.8677 -1.5934 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0311 0.2995 -0.4640 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9440 1.1560 0.7506 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0013 0.2840 0.3430 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8253 0.5019 1.8337 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7174 1.4991 -0.1899 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8310 1.1457 -1.1586 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8451 0.3673 -0.3619 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2935 1.2181 0.6582 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2564 -0.8819 0.2262 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8688 -2.0378 -0.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7608 -1.0273 1.6121 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7943 -0.9515 0.0064 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1633 -2.2106 0.5539 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6955 -1.9901 0.8144 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0805 -2.7168 1.6520 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8758 -0.8461 2.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5984 0.3579 2.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3984 -1.0471 1.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5960 0.7157 -0.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6455 2.0821 -0.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3614 1.4953 1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9114 3.0796 1.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3037 2.7586 -1.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8943 2.7564 -0.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8693 1.3162 -2.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2627 -0.3144 -2.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0190 -0.5336 -1.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4112 0.9665 -2.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3862 -0.9041 -1.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3395 -1.8033 0.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0871 -0.3934 1.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3618 -2.5400 1.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9893 -1.0031 1.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6487 -2.7331 -1.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0993 -2.8311 -1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7004 -1.6911 -2.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0688 2.1464 -0.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4778 0.5591 -2.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3151 0.2896 -2.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7841 1.8545 -1.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6583 2.1832 0.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1527 0.8403 1.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8634 1.2278 1.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6110 1.5977 2.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9297 -0.0168 2.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6642 0.1479 2.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0889 2.2500 -0.6581 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2494 2.0424 0.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3158 2.1159 -1.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5068 0.6424 -2.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7228 0.1831 -1.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6352 2.0612 0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9697 -1.8808 -0.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4316 -1.9647 -1.6058 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6335 -3.0068 -0.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7880 -1.5049 1.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0104 -0.0309 2.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2062 -1.6710 2.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6670 -1.0536 -1.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1955 -3.0528 -0.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5888 -2.5824 1.4814 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 13 14 1 6 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 1 0 0 0 16 22 1 0 0 0 0 22 23 1 1 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 6 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 20 10 1 0 0 0 0 31 22 1 0 0 0 0 20 13 1 0 0 0 0 33 15 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 3 38 1 0 0 0 0 5 39 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 8 44 1 6 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 10 48 1 6 0 0 0 11 49 1 0 0 0 0 11 50 1 0 0 0 0 12 51 1 0 0 0 0 12 52 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 17 56 1 1 0 0 0 18 57 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 23 65 1 0 0 0 0 24 66 1 0 0 0 0 24 67 1 0 0 0 0 25 68 1 0 0 0 0 25 69 1 0 0 0 0 26 70 1 6 0 0 0 27 71 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 31 78 1 6 0 0 0 32 79 1 0 0 0 0 32 80 1 0 0 0 0 M END 3D MOL for NP0018748 ((+)-(5α,24E)-3β,11α-dihydroxylanosta-8,24-dien-7-oxo-26-AL)RDKit 3D 80 83 0 0 0 0 0 0 0 0999 V2000 6.0634 -0.2997 1.9772 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7152 0.5044 0.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0804 0.1601 0.4876 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6618 -0.8189 1.0110 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0791 1.5280 0.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7359 2.0016 0.7246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7658 2.0789 -0.4119 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3891 0.8896 -1.1557 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6343 0.2489 -1.7858 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4649 -0.1174 -0.6774 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7046 -0.8947 0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3356 -1.4623 0.9868 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4735 -1.1049 -0.1801 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7492 -2.0776 -1.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9585 -0.9482 0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6386 0.1270 -0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1161 1.1666 -1.1544 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8609 1.2309 -2.3480 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3057 0.8677 -1.5934 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0311 0.2995 -0.4640 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9440 1.1560 0.7506 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0013 0.2840 0.3430 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8253 0.5019 1.8337 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7174 1.4991 -0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8310 1.1457 -1.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8451 0.3673 -0.3619 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2935 1.2181 0.6582 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2564 -0.8819 0.2262 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8688 -2.0378 -0.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7608 -1.0273 1.6121 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7943 -0.9515 0.0064 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1633 -2.2106 0.5539 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6955 -1.9901 0.8144 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0805 -2.7168 1.6520 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8758 -0.8461 2.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5984 0.3579 2.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3984 -1.0471 1.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5960 0.7157 -0.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6455 2.0821 -0.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3614 1.4953 1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9114 3.0796 1.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3037 2.7586 -1.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8943 2.7564 -0.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8693 1.3162 -2.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2627 -0.3144 -2.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0190 -0.5336 -1.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4112 0.9665 -2.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3862 -0.9041 -1.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3395 -1.8033 0.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0871 -0.3934 1.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3618 -2.5400 1.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9893 -1.0031 1.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6487 -2.7331 -1.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0993 -2.8311 -1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7004 -1.6911 -2.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0688 2.1464 -0.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4778 0.5591 -2.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3151 0.2896 -2.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7841 1.8545 -1.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6583 2.1832 0.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1527 0.8403 1.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8634 1.2278 1.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6110 1.5977 2.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9297 -0.0168 2.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6642 0.1479 2.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0889 2.2500 -0.6581 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2494 2.0424 0.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3158 2.1159 -1.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5068 0.6424 -2.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7228 0.1831 -1.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6352 2.0612 0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9697 -1.8808 -0.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4316 -1.9647 -1.6058 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6335 -3.0068 -0.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7880 -1.5049 1.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0104 -0.0309 2.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2062 -1.6710 2.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6670 -1.0536 -1.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1955 -3.0528 -0.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5888 -2.5824 1.4814 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 13 14 1 6 13 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 1 16 22 1 0 22 23 1 1 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 28 29 1 6 28 30 1 0 28 31 1 0 31 32 1 0 32 33 1 0 33 34 2 0 20 10 1 0 31 22 1 0 20 13 1 0 33 15 1 0 1 35 1 0 1 36 1 0 1 37 1 0 3 38 1 0 5 39 1 0 6 40 1 0 6 41 1 0 7 42 1 0 7 43 1 0 8 44 1 6 9 45 1 0 9 46 1 0 9 47 1 0 10 48 1 6 11 49 1 0 11 50 1 0 12 51 1 0 12 52 1 0 14 53 1 0 14 54 1 0 14 55 1 0 17 56 1 1 18 57 1 0 19 58 1 0 19 59 1 0 21 60 1 0 21 61 1 0 21 62 1 0 23 63 1 0 23 64 1 0 23 65 1 0 24 66 1 0 24 67 1 0 25 68 1 0 25 69 1 0 26 70 1 6 27 71 1 0 29 72 1 0 29 73 1 0 29 74 1 0 30 75 1 0 30 76 1 0 30 77 1 0 31 78 1 6 32 79 1 0 32 80 1 0 M END 3D SDF for NP0018748 ((+)-(5α,24E)-3β,11α-dihydroxylanosta-8,24-dien-7-oxo-26-AL)Mrv1652307042107423D 80 83 0 0 0 0 999 V2000 6.0634 -0.2997 1.9772 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7152 0.5044 0.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0804 0.1601 0.4876 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6618 -0.8189 1.0110 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0791 1.5280 0.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7359 2.0016 0.7246 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7658 2.0789 -0.4119 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3891 0.8896 -1.1557 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6343 0.2489 -1.7858 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4649 -0.1174 -0.6774 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7046 -0.8947 0.5540 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3356 -1.4623 0.9868 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4735 -1.1049 -0.1801 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7492 -2.0776 -1.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9585 -0.9482 0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6386 0.1270 -0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1161 1.1666 -1.1544 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8609 1.2309 -2.3480 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3057 0.8677 -1.5934 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0311 0.2995 -0.4640 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9440 1.1560 0.7506 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0013 0.2840 0.3430 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8253 0.5019 1.8337 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7174 1.4991 -0.1899 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8310 1.1457 -1.1586 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8451 0.3673 -0.3619 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2935 1.2181 0.6582 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2564 -0.8819 0.2262 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8688 -2.0378 -0.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7608 -1.0273 1.6121 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7943 -0.9515 0.0064 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1633 -2.2106 0.5539 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6955 -1.9901 0.8144 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0805 -2.7168 1.6520 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8758 -0.8461 2.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5984 0.3579 2.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3984 -1.0471 1.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5960 0.7157 -0.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6455 2.0821 -0.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3614 1.4953 1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9114 3.0796 1.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3037 2.7586 -1.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8943 2.7564 -0.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8693 1.3162 -2.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2627 -0.3144 -2.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0190 -0.5336 -1.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4112 0.9665 -2.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3862 -0.9041 -1.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3395 -1.8033 0.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0871 -0.3934 1.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3618 -2.5400 1.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9893 -1.0031 1.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6487 -2.7331 -1.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0993 -2.8311 -1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7004 -1.6911 -2.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0688 2.1464 -0.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4778 0.5591 -2.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3151 0.2896 -2.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7841 1.8545 -1.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6583 2.1832 0.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1527 0.8403 1.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8634 1.2278 1.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6110 1.5977 2.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9297 -0.0168 2.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6642 0.1479 2.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0889 2.2500 -0.6581 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2494 2.0424 0.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3158 2.1159 -1.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5068 0.6424 -2.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7228 0.1831 -1.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6352 2.0612 0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9697 -1.8808 -0.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4316 -1.9647 -1.6058 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6335 -3.0068 -0.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7880 -1.5049 1.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0104 -0.0309 2.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2062 -1.6710 2.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6670 -1.0536 -1.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1955 -3.0528 -0.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5888 -2.5824 1.4814 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 13 14 1 6 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 1 0 0 0 16 22 1 0 0 0 0 22 23 1 1 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 6 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 20 10 1 0 0 0 0 31 22 1 0 0 0 0 20 13 1 0 0 0 0 33 15 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 3 38 1 0 0 0 0 5 39 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 8 44 1 6 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 10 48 1 6 0 0 0 11 49 1 0 0 0 0 11 50 1 0 0 0 0 12 51 1 0 0 0 0 12 52 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 17 56 1 1 0 0 0 18 57 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 23 65 1 0 0 0 0 24 66 1 0 0 0 0 24 67 1 0 0 0 0 25 68 1 0 0 0 0 25 69 1 0 0 0 0 26 70 1 6 0 0 0 27 71 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 31 78 1 6 0 0 0 32 79 1 0 0 0 0 32 80 1 0 0 0 0 M END > <DATABASE_ID> NP0018748 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]1([H])C2=C(C(=O)C([H])([H])[C@]3([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C3(C([H])([H])[H])C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([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])C1([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C30H46O4/c1-18(17-31)9-8-10-19(2)20-11-14-29(6)26-21(32)15-23-27(3,4)24(34)12-13-28(23,5)25(26)22(33)16-30(20,29)7/h9,17,19-20,22-24,33-34H,8,10-16H2,1-7H3/b18-9+/t19-,20-,22-,23+,24+,28+,29+,30-/m1/s1 > <INCHI_KEY> VQGRARXMDOEPFR-CWPIAFIOSA-N > <FORMULA> C30H46O4 > <MOLECULAR_WEIGHT> 470.694 > <EXACT_MASS> 470.339609961 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 80 > <JCHEM_AVERAGE_POLARIZABILITY> 56.139160212857604 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2E,6R)-6-[(2S,5S,7R,11R,14R,15R,17R)-5,17-dihydroxy-2,6,6,11,15-pentamethyl-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enal > <ALOGPS_LOGP> 5.26 > <JCHEM_LOGP> 4.841654439333335 > <ALOGPS_LOGS> -5.12 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 19.195181346724784 > <JCHEM_PKA_STRONGEST_ACIDIC> 14.52102469625627 > <JCHEM_PKA_STRONGEST_BASIC> -0.7783817402736081 > <JCHEM_POLAR_SURFACE_AREA> 74.60000000000001 > <JCHEM_REFRACTIVITY> 137.54519999999997 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 3.60e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2E,6R)-6-[(2S,5S,7R,11R,14R,15R,17R)-5,17-dihydroxy-2,6,6,11,15-pentamethyl-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enal > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0018748 ((+)-(5α,24E)-3β,11α-dihydroxylanosta-8,24-dien-7-oxo-26-AL)RDKit 3D 80 83 0 0 0 0 0 0 0 0999 V2000 6.0634 -0.2997 1.9772 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7152 0.5044 0.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0804 0.1601 0.4876 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6618 -0.8189 1.0110 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0791 1.5280 0.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7359 2.0016 0.7246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7658 2.0789 -0.4119 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3891 0.8896 -1.1557 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6343 0.2489 -1.7858 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4649 -0.1174 -0.6774 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7046 -0.8947 0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3356 -1.4623 0.9868 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4735 -1.1049 -0.1801 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7492 -2.0776 -1.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9585 -0.9482 0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6386 0.1270 -0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1161 1.1666 -1.1544 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8609 1.2309 -2.3480 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3057 0.8677 -1.5934 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0311 0.2995 -0.4640 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9440 1.1560 0.7506 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0013 0.2840 0.3430 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8253 0.5019 1.8337 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7174 1.4991 -0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8310 1.1457 -1.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8451 0.3673 -0.3619 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2935 1.2181 0.6582 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2564 -0.8819 0.2262 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8688 -2.0378 -0.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7608 -1.0273 1.6121 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7943 -0.9515 0.0064 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1633 -2.2106 0.5539 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6955 -1.9901 0.8144 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0805 -2.7168 1.6520 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8758 -0.8461 2.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5984 0.3579 2.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3984 -1.0471 1.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5960 0.7157 -0.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6455 2.0821 -0.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3614 1.4953 1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9114 3.0796 1.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3037 2.7586 -1.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8943 2.7564 -0.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8693 1.3162 -2.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2627 -0.3144 -2.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0190 -0.5336 -1.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4112 0.9665 -2.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3862 -0.9041 -1.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3395 -1.8033 0.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0871 -0.3934 1.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3618 -2.5400 1.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9893 -1.0031 1.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6487 -2.7331 -1.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0993 -2.8311 -1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7004 -1.6911 -2.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0688 2.1464 -0.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4778 0.5591 -2.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3151 0.2896 -2.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7841 1.8545 -1.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6583 2.1832 0.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1527 0.8403 1.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8634 1.2278 1.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6110 1.5977 2.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9297 -0.0168 2.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6642 0.1479 2.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0889 2.2500 -0.6581 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2494 2.0424 0.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3158 2.1159 -1.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5068 0.6424 -2.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7228 0.1831 -1.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6352 2.0612 0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9697 -1.8808 -0.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4316 -1.9647 -1.6058 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6335 -3.0068 -0.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7880 -1.5049 1.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0104 -0.0309 2.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2062 -1.6710 2.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6670 -1.0536 -1.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1955 -3.0528 -0.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5888 -2.5824 1.4814 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 13 14 1 6 13 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 1 16 22 1 0 22 23 1 1 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 28 29 1 6 28 30 1 0 28 31 1 0 31 32 1 0 32 33 1 0 33 34 2 0 20 10 1 0 31 22 1 0 20 13 1 0 33 15 1 0 1 35 1 0 1 36 1 0 1 37 1 0 3 38 1 0 5 39 1 0 6 40 1 0 6 41 1 0 7 42 1 0 7 43 1 0 8 44 1 6 9 45 1 0 9 46 1 0 9 47 1 0 10 48 1 6 11 49 1 0 11 50 1 0 12 51 1 0 12 52 1 0 14 53 1 0 14 54 1 0 14 55 1 0 17 56 1 1 18 57 1 0 19 58 1 0 19 59 1 0 21 60 1 0 21 61 1 0 21 62 1 0 23 63 1 0 23 64 1 0 23 65 1 0 24 66 1 0 24 67 1 0 25 68 1 0 25 69 1 0 26 70 1 6 27 71 1 0 29 72 1 0 29 73 1 0 29 74 1 0 30 75 1 0 30 76 1 0 30 77 1 0 31 78 1 6 32 79 1 0 32 80 1 0 M END PDB for NP0018748 ((+)-(5α,24E)-3β,11α-dihydroxylanosta-8,24-dien-7-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 6.063 -0.300 1.977 0.00 0.00 C+0 HETATM 2 C UNK 0 6.715 0.504 0.934 0.00 0.00 C+0 HETATM 3 C UNK 0 8.080 0.160 0.488 0.00 0.00 C+0 HETATM 4 O UNK 0 8.662 -0.819 1.011 0.00 0.00 O+0 HETATM 5 C UNK 0 6.079 1.528 0.402 0.00 0.00 C+0 HETATM 6 C UNK 0 4.736 2.002 0.725 0.00 0.00 C+0 HETATM 7 C UNK 0 3.766 2.079 -0.412 0.00 0.00 C+0 HETATM 8 C UNK 0 3.389 0.890 -1.156 0.00 0.00 C+0 HETATM 9 C UNK 0 4.634 0.249 -1.786 0.00 0.00 C+0 HETATM 10 C UNK 0 2.465 -0.117 -0.677 0.00 0.00 C+0 HETATM 11 C UNK 0 2.705 -0.895 0.554 0.00 0.00 C+0 HETATM 12 C UNK 0 1.336 -1.462 0.987 0.00 0.00 C+0 HETATM 13 C UNK 0 0.474 -1.105 -0.180 0.00 0.00 C+0 HETATM 14 C UNK 0 0.749 -2.078 -1.280 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.959 -0.948 0.117 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.639 0.127 -0.233 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.116 1.167 -1.154 0.00 0.00 C+0 HETATM 18 O UNK 0 -1.861 1.231 -2.348 0.00 0.00 O+0 HETATM 19 C UNK 0 0.306 0.868 -1.593 0.00 0.00 C+0 HETATM 20 C UNK 0 1.031 0.300 -0.464 0.00 0.00 C+0 HETATM 21 C UNK 0 0.944 1.156 0.751 0.00 0.00 C+0 HETATM 22 C UNK 0 -3.001 0.284 0.343 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.825 0.502 1.834 0.00 0.00 C+0 HETATM 24 C UNK 0 -3.717 1.499 -0.190 0.00 0.00 C+0 HETATM 25 C UNK 0 -4.831 1.146 -1.159 0.00 0.00 C+0 HETATM 26 C UNK 0 -5.845 0.367 -0.362 0.00 0.00 C+0 HETATM 27 O UNK 0 -6.293 1.218 0.658 0.00 0.00 O+0 HETATM 28 C UNK 0 -5.256 -0.882 0.226 0.00 0.00 C+0 HETATM 29 C UNK 0 -5.869 -2.038 -0.593 0.00 0.00 C+0 HETATM 30 C UNK 0 -5.761 -1.027 1.612 0.00 0.00 C+0 HETATM 31 C UNK 0 -3.794 -0.952 0.006 0.00 0.00 C+0 HETATM 32 C UNK 0 -3.163 -2.211 0.554 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.696 -1.990 0.814 0.00 0.00 C+0 HETATM 34 O UNK 0 -1.081 -2.717 1.652 0.00 0.00 O+0 HETATM 35 H UNK 0 6.876 -0.846 2.556 0.00 0.00 H+0 HETATM 36 H UNK 0 5.598 0.358 2.720 0.00 0.00 H+0 HETATM 37 H UNK 0 5.398 -1.047 1.517 0.00 0.00 H+0 HETATM 38 H UNK 0 8.596 0.716 -0.269 0.00 0.00 H+0 HETATM 39 H UNK 0 6.646 2.082 -0.364 0.00 0.00 H+0 HETATM 40 H UNK 0 4.361 1.495 1.631 0.00 0.00 H+0 HETATM 41 H UNK 0 4.911 3.080 1.109 0.00 0.00 H+0 HETATM 42 H UNK 0 4.304 2.759 -1.178 0.00 0.00 H+0 HETATM 43 H UNK 0 2.894 2.756 -0.150 0.00 0.00 H+0 HETATM 44 H UNK 0 2.869 1.316 -2.125 0.00 0.00 H+0 HETATM 45 H UNK 0 4.263 -0.314 -2.676 0.00 0.00 H+0 HETATM 46 H UNK 0 5.019 -0.534 -1.101 0.00 0.00 H+0 HETATM 47 H UNK 0 5.411 0.967 -2.028 0.00 0.00 H+0 HETATM 48 H UNK 0 2.386 -0.904 -1.515 0.00 0.00 H+0 HETATM 49 H UNK 0 3.340 -1.803 0.397 0.00 0.00 H+0 HETATM 50 H UNK 0 3.087 -0.393 1.430 0.00 0.00 H+0 HETATM 51 H UNK 0 1.362 -2.540 1.150 0.00 0.00 H+0 HETATM 52 H UNK 0 0.989 -1.003 1.937 0.00 0.00 H+0 HETATM 53 H UNK 0 1.649 -2.733 -1.082 0.00 0.00 H+0 HETATM 54 H UNK 0 -0.099 -2.831 -1.224 0.00 0.00 H+0 HETATM 55 H UNK 0 0.700 -1.691 -2.296 0.00 0.00 H+0 HETATM 56 H UNK 0 -1.069 2.146 -0.634 0.00 0.00 H+0 HETATM 57 H UNK 0 -1.478 0.559 -2.986 0.00 0.00 H+0 HETATM 58 H UNK 0 0.315 0.290 -2.529 0.00 0.00 H+0 HETATM 59 H UNK 0 0.784 1.855 -1.869 0.00 0.00 H+0 HETATM 60 H UNK 0 0.658 2.183 0.445 0.00 0.00 H+0 HETATM 61 H UNK 0 0.153 0.840 1.464 0.00 0.00 H+0 HETATM 62 H UNK 0 1.863 1.228 1.352 0.00 0.00 H+0 HETATM 63 H UNK 0 -2.611 1.598 2.014 0.00 0.00 H+0 HETATM 64 H UNK 0 -1.930 -0.017 2.231 0.00 0.00 H+0 HETATM 65 H UNK 0 -3.664 0.148 2.441 0.00 0.00 H+0 HETATM 66 H UNK 0 -3.089 2.250 -0.658 0.00 0.00 H+0 HETATM 67 H UNK 0 -4.249 2.042 0.649 0.00 0.00 H+0 HETATM 68 H UNK 0 -5.316 2.116 -1.426 0.00 0.00 H+0 HETATM 69 H UNK 0 -4.507 0.642 -2.065 0.00 0.00 H+0 HETATM 70 H UNK 0 -6.723 0.183 -1.017 0.00 0.00 H+0 HETATM 71 H UNK 0 -6.635 2.061 0.322 0.00 0.00 H+0 HETATM 72 H UNK 0 -6.970 -1.881 -0.708 0.00 0.00 H+0 HETATM 73 H UNK 0 -5.432 -1.965 -1.606 0.00 0.00 H+0 HETATM 74 H UNK 0 -5.633 -3.007 -0.130 0.00 0.00 H+0 HETATM 75 H UNK 0 -6.788 -1.505 1.550 0.00 0.00 H+0 HETATM 76 H UNK 0 -6.010 -0.031 2.089 0.00 0.00 H+0 HETATM 77 H UNK 0 -5.206 -1.671 2.289 0.00 0.00 H+0 HETATM 78 H UNK 0 -3.667 -1.054 -1.119 0.00 0.00 H+0 HETATM 79 H UNK 0 -3.196 -3.053 -0.182 0.00 0.00 H+0 HETATM 80 H UNK 0 -3.589 -2.582 1.481 0.00 0.00 H+0 CONECT 1 2 35 36 37 CONECT 2 1 3 5 CONECT 3 2 4 38 CONECT 4 3 CONECT 5 2 6 39 CONECT 6 5 7 40 41 CONECT 7 6 8 42 43 CONECT 8 7 9 10 44 CONECT 9 8 45 46 47 CONECT 10 8 11 20 48 CONECT 11 10 12 49 50 CONECT 12 11 13 51 52 CONECT 13 12 14 15 20 CONECT 14 13 53 54 55 CONECT 15 13 16 33 CONECT 16 15 17 22 CONECT 17 16 18 19 56 CONECT 18 17 57 CONECT 19 17 20 58 59 CONECT 20 19 21 10 13 CONECT 21 20 60 61 62 CONECT 22 16 23 24 31 CONECT 23 22 63 64 65 CONECT 24 22 25 66 67 CONECT 25 24 26 68 69 CONECT 26 25 27 28 70 CONECT 27 26 71 CONECT 28 26 29 30 31 CONECT 29 28 72 73 74 CONECT 30 28 75 76 77 CONECT 31 28 32 22 78 CONECT 32 31 33 79 80 CONECT 33 32 34 15 CONECT 34 33 CONECT 35 1 CONECT 36 1 CONECT 37 1 CONECT 38 3 CONECT 39 5 CONECT 40 6 CONECT 41 6 CONECT 42 7 CONECT 43 7 CONECT 44 8 CONECT 45 9 CONECT 46 9 CONECT 47 9 CONECT 48 10 CONECT 49 11 CONECT 50 11 CONECT 51 12 CONECT 52 12 CONECT 53 14 CONECT 54 14 CONECT 55 14 CONECT 56 17 CONECT 57 18 CONECT 58 19 CONECT 59 19 CONECT 60 21 CONECT 61 21 CONECT 62 21 CONECT 63 23 CONECT 64 23 CONECT 65 23 CONECT 66 24 CONECT 67 24 CONECT 68 25 CONECT 69 25 CONECT 70 26 CONECT 71 27 CONECT 72 29 CONECT 73 29 CONECT 74 29 CONECT 75 30 CONECT 76 30 CONECT 77 30 CONECT 78 31 CONECT 79 32 CONECT 80 32 MASTER 0 0 0 0 0 0 0 0 80 0 166 0 END SMILES for NP0018748 ((+)-(5α,24E)-3β,11α-dihydroxylanosta-8,24-dien-7-oxo-26-AL)[H]O[C@@]1([H])C2=C(C(=O)C([H])([H])[C@]3([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C3(C([H])([H])[H])C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([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])C1([H])[H] INCHI for NP0018748 ((+)-(5α,24E)-3β,11α-dihydroxylanosta-8,24-dien-7-oxo-26-AL)InChI=1S/C30H46O4/c1-18(17-31)9-8-10-19(2)20-11-14-29(6)26-21(32)15-23-27(3,4)24(34)12-13-28(23,5)25(26)22(33)16-30(20,29)7/h9,17,19-20,22-24,33-34H,8,10-16H2,1-7H3/b18-9+/t19-,20-,22-,23+,24+,28+,29+,30-/m1/s1 3D Structure for NP0018748 ((+)-(5α,24E)-3β,11α-dihydroxylanosta-8,24-dien-7-oxo-26-AL) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C30H46O4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 470.6940 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 470.33961 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2E,6R)-6-[(2S,5S,7R,11R,14R,15R,17R)-5,17-dihydroxy-2,6,6,11,15-pentamethyl-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enal | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2E,6R)-6-[(2S,5S,7R,11R,14R,15R,17R)-5,17-dihydroxy-2,6,6,11,15-pentamethyl-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enal | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | C[C@H](CC\C=C(/C)C=O)[C@H]1CC[C@@]2(C)C3=C([C@H](O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C30H46O4/c1-18(17-31)9-8-10-19(2)20-11-14-29(6)26-21(32)15-23-27(3,4)24(34)12-13-28(23,5)25(26)22(33)16-30(20,29)7/h9,17,19-20,22-24,33-34H,8,10-16H2,1-7H3/b18-9+/t19-,20-,22-,23+,24+,28+,29+,30-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | VQGRARXMDOEPFR-CWPIAFIOSA-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 | NPA023769 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78442211 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139591021 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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