Showing NP-Card for (+)-(5α,24E)-3β-acetoxyllanosta-8,24-dien-7-oxo-26-AL (NP0018747)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 03:22:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:29:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0018747 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | (+)-(5α,24E)-3β-acetoxyllanosta-8,24-dien-7-oxo-26-AL | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (+)-(5α,24E)-3β-acetoxyllanosta-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-acetoxyllanosta-8,24-dien-7-oxo-26-AL. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0018747 ((+)-(5α,24E)-3β-acetoxyllanosta-8,24-dien-7-oxo-26-AL)Mrv1652307042107423D 81 84 0 0 0 0 999 V2000 7.9318 1.1681 1.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1708 -0.1555 0.8082 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3318 -0.9508 1.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1260 -0.5397 2.0409 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3022 -0.5443 -0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0951 0.2805 -0.4823 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8496 -0.4916 -0.2108 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5729 0.2150 -0.5299 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5376 0.5520 -1.9966 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4106 -0.7447 -0.2131 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4931 -1.1198 1.2750 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0822 -1.0787 1.8166 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2329 -1.0531 0.6027 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0723 -2.4079 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0822 -0.4501 0.7392 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6059 0.3615 -0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8857 0.7608 -1.4051 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3761 -0.0990 -1.5898 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0727 -0.1163 -0.2878 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1553 1.2194 0.4019 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9664 0.8692 0.0835 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8197 1.9111 1.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5634 1.5869 -1.0975 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4579 0.7079 -1.9276 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5832 0.0983 -1.1385 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7254 0.9665 -1.1631 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9149 0.6214 -1.7707 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9867 -0.5089 -2.3244 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2568 -0.1784 0.2875 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8653 -1.5517 0.6181 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9515 0.7951 1.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7984 -0.3064 0.4857 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3833 -0.7126 1.8835 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8930 -0.7328 1.9225 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3086 -1.0001 3.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 1.1349 2.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9494 1.9878 0.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7323 1.3701 2.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4956 -1.8894 0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4519 -1.4883 -0.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1606 1.2051 0.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2576 0.5146 -1.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8964 -0.8410 0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8734 -1.4174 -0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4675 1.1819 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9073 1.4481 -2.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5287 0.8121 -2.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1506 -0.2739 -2.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5776 -1.6143 -0.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1101 -0.4137 1.8345 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9545 -2.1351 1.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8810 -0.1579 2.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8835 -1.9486 2.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0422 -3.1468 0.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8822 -2.7237 -0.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9303 -2.5013 -0.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4694 0.6103 -2.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5073 1.7966 -1.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8816 0.3105 -2.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -1.1466 -1.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8942 1.1511 1.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2251 1.5385 0.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5453 1.9631 -0.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9726 1.7259 1.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6155 2.9043 0.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7218 1.9885 1.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8139 2.0364 -1.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1977 2.4455 -0.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8915 -0.0646 -2.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9238 1.3637 -2.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8945 -0.8205 -1.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7845 1.2626 -1.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7235 -1.8211 1.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4476 -2.2762 -0.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9541 -1.4478 0.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8939 1.8273 0.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6845 0.6860 2.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0502 0.5310 1.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4646 -1.1643 -0.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7162 -1.7616 2.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8377 -0.1129 2.6767 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 18 19 1 0 0 0 0 19 20 1 1 0 0 0 16 21 1 0 0 0 0 21 22 1 1 0 0 0 21 23 1 0 0 0 0 23 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 27 28 2 0 0 0 0 25 29 1 0 0 0 0 29 30 1 1 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 19 10 1 0 0 0 0 32 21 1 0 0 0 0 19 13 1 0 0 0 0 34 15 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 3 39 1 0 0 0 0 5 40 1 0 0 0 0 6 41 1 0 0 0 0 6 42 1 0 0 0 0 7 43 1 0 0 0 0 7 44 1 0 0 0 0 8 45 1 1 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 10 49 1 6 0 0 0 11 50 1 0 0 0 0 11 51 1 0 0 0 0 12 52 1 0 0 0 0 12 53 1 0 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 14 56 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 18 59 1 0 0 0 0 18 60 1 0 0 0 0 20 61 1 0 0 0 0 20 62 1 0 0 0 0 20 63 1 0 0 0 0 22 64 1 0 0 0 0 22 65 1 0 0 0 0 22 66 1 0 0 0 0 23 67 1 0 0 0 0 23 68 1 0 0 0 0 24 69 1 0 0 0 0 24 70 1 0 0 0 0 25 71 1 6 0 0 0 27 72 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 31 76 1 0 0 0 0 31 77 1 0 0 0 0 31 78 1 0 0 0 0 32 79 1 6 0 0 0 33 80 1 0 0 0 0 33 81 1 0 0 0 0 M END 3D MOL for NP0018747 ((+)-(5α,24E)-3β-acetoxyllanosta-8,24-dien-7-oxo-26-AL)RDKit 3D 81 84 0 0 0 0 0 0 0 0999 V2000 7.9318 1.1681 1.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1708 -0.1555 0.8082 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3318 -0.9508 1.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1260 -0.5397 2.0409 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3022 -0.5443 -0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0951 0.2805 -0.4823 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8496 -0.4916 -0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5729 0.2150 -0.5299 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5376 0.5520 -1.9966 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4106 -0.7447 -0.2131 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4931 -1.1198 1.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0822 -1.0787 1.8166 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2329 -1.0531 0.6027 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0723 -2.4079 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0822 -0.4501 0.7392 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6059 0.3615 -0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8857 0.7608 -1.4051 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3761 -0.0990 -1.5898 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -0.1163 -0.2878 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1553 1.2194 0.4019 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9664 0.8692 0.0835 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8197 1.9111 1.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5634 1.5869 -1.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4579 0.7079 -1.9276 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5832 0.0983 -1.1385 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7254 0.9665 -1.1631 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9149 0.6214 -1.7707 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9867 -0.5089 -2.3244 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2568 -0.1784 0.2875 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8653 -1.5517 0.6181 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9515 0.7951 1.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7984 -0.3064 0.4857 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3833 -0.7126 1.8835 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8930 -0.7328 1.9225 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3086 -1.0001 3.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 1.1349 2.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9494 1.9878 0.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7323 1.3701 2.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4956 -1.8894 0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4519 -1.4883 -0.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1606 1.2051 0.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2576 0.5146 -1.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8964 -0.8410 0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8734 -1.4174 -0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4675 1.1819 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9073 1.4481 -2.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5287 0.8121 -2.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1506 -0.2739 -2.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5776 -1.6143 -0.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1101 -0.4137 1.8345 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9545 -2.1351 1.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8810 -0.1579 2.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8835 -1.9486 2.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0422 -3.1468 0.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8822 -2.7237 -0.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9303 -2.5013 -0.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4694 0.6103 -2.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5073 1.7966 -1.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8816 0.3105 -2.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -1.1466 -1.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8942 1.1511 1.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2251 1.5385 0.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5453 1.9631 -0.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9726 1.7259 1.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6155 2.9043 0.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7218 1.9885 1.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8139 2.0364 -1.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1977 2.4455 -0.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8915 -0.0646 -2.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9238 1.3637 -2.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8945 -0.8205 -1.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7845 1.2626 -1.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7235 -1.8211 1.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4476 -2.2762 -0.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9541 -1.4478 0.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8939 1.8273 0.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6845 0.6860 2.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0502 0.5310 1.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4646 -1.1643 -0.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7162 -1.7616 2.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8377 -0.1129 2.6767 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 18 19 1 0 19 20 1 1 16 21 1 0 21 22 1 1 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 25 29 1 0 29 30 1 1 29 31 1 0 29 32 1 0 32 33 1 0 33 34 1 0 34 35 2 0 19 10 1 0 32 21 1 0 19 13 1 0 34 15 1 0 1 36 1 0 1 37 1 0 1 38 1 0 3 39 1 0 5 40 1 0 6 41 1 0 6 42 1 0 7 43 1 0 7 44 1 0 8 45 1 1 9 46 1 0 9 47 1 0 9 48 1 0 10 49 1 6 11 50 1 0 11 51 1 0 12 52 1 0 12 53 1 0 14 54 1 0 14 55 1 0 14 56 1 0 17 57 1 0 17 58 1 0 18 59 1 0 18 60 1 0 20 61 1 0 20 62 1 0 20 63 1 0 22 64 1 0 22 65 1 0 22 66 1 0 23 67 1 0 23 68 1 0 24 69 1 0 24 70 1 0 25 71 1 6 27 72 1 0 30 73 1 0 30 74 1 0 30 75 1 0 31 76 1 0 31 77 1 0 31 78 1 0 32 79 1 6 33 80 1 0 33 81 1 0 M END 3D SDF for NP0018747 ((+)-(5α,24E)-3β-acetoxyllanosta-8,24-dien-7-oxo-26-AL)Mrv1652307042107423D 81 84 0 0 0 0 999 V2000 7.9318 1.1681 1.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1708 -0.1555 0.8082 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3318 -0.9508 1.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1260 -0.5397 2.0409 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3022 -0.5443 -0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0951 0.2805 -0.4823 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8496 -0.4916 -0.2108 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5729 0.2150 -0.5299 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5376 0.5520 -1.9966 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4106 -0.7447 -0.2131 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4931 -1.1198 1.2750 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0822 -1.0787 1.8166 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2329 -1.0531 0.6027 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0723 -2.4079 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0822 -0.4501 0.7392 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6059 0.3615 -0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8857 0.7608 -1.4051 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3761 -0.0990 -1.5898 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0727 -0.1163 -0.2878 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1553 1.2194 0.4019 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9664 0.8692 0.0835 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8197 1.9111 1.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5634 1.5869 -1.0975 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4579 0.7079 -1.9276 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5832 0.0983 -1.1385 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7254 0.9665 -1.1631 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9149 0.6214 -1.7707 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9867 -0.5089 -2.3244 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2568 -0.1784 0.2875 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8653 -1.5517 0.6181 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9515 0.7951 1.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7984 -0.3064 0.4857 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3833 -0.7126 1.8835 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8930 -0.7328 1.9225 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3086 -1.0001 3.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 1.1349 2.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9494 1.9878 0.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7323 1.3701 2.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4956 -1.8894 0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4519 -1.4883 -0.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1606 1.2051 0.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2576 0.5146 -1.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8964 -0.8410 0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8734 -1.4174 -0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4675 1.1819 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9073 1.4481 -2.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5287 0.8121 -2.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1506 -0.2739 -2.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5776 -1.6143 -0.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1101 -0.4137 1.8345 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9545 -2.1351 1.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8810 -0.1579 2.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8835 -1.9486 2.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0422 -3.1468 0.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8822 -2.7237 -0.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9303 -2.5013 -0.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4694 0.6103 -2.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5073 1.7966 -1.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8816 0.3105 -2.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -1.1466 -1.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8942 1.1511 1.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2251 1.5385 0.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5453 1.9631 -0.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9726 1.7259 1.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6155 2.9043 0.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7218 1.9885 1.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8139 2.0364 -1.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1977 2.4455 -0.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8915 -0.0646 -2.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9238 1.3637 -2.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8945 -0.8205 -1.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7845 1.2626 -1.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7235 -1.8211 1.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4476 -2.2762 -0.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9541 -1.4478 0.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8939 1.8273 0.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6845 0.6860 2.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0502 0.5310 1.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4646 -1.1643 -0.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7162 -1.7616 2.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8377 -0.1129 2.6767 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 18 19 1 0 0 0 0 19 20 1 1 0 0 0 16 21 1 0 0 0 0 21 22 1 1 0 0 0 21 23 1 0 0 0 0 23 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 27 28 2 0 0 0 0 25 29 1 0 0 0 0 29 30 1 1 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 19 10 1 0 0 0 0 32 21 1 0 0 0 0 19 13 1 0 0 0 0 34 15 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 3 39 1 0 0 0 0 5 40 1 0 0 0 0 6 41 1 0 0 0 0 6 42 1 0 0 0 0 7 43 1 0 0 0 0 7 44 1 0 0 0 0 8 45 1 1 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 10 49 1 6 0 0 0 11 50 1 0 0 0 0 11 51 1 0 0 0 0 12 52 1 0 0 0 0 12 53 1 0 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 14 56 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 18 59 1 0 0 0 0 18 60 1 0 0 0 0 20 61 1 0 0 0 0 20 62 1 0 0 0 0 20 63 1 0 0 0 0 22 64 1 0 0 0 0 22 65 1 0 0 0 0 22 66 1 0 0 0 0 23 67 1 0 0 0 0 23 68 1 0 0 0 0 24 69 1 0 0 0 0 24 70 1 0 0 0 0 25 71 1 6 0 0 0 27 72 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 31 76 1 0 0 0 0 31 77 1 0 0 0 0 31 78 1 0 0 0 0 32 79 1 6 0 0 0 33 80 1 0 0 0 0 33 81 1 0 0 0 0 M END > <DATABASE_ID> NP0018747 > <DATABASE_NAME> NP-MRD > <SMILES> [H]C(=O)O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C3=C(C(=O)C([H])([H])[C@@]2([H])C1(C([H])([H])[H])C([H])([H])[H])[C@]1(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@@]1(C([H])([H])[H])C([H])([H])C3([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C31H46O4/c1-20(18-32)9-8-10-21(2)22-11-16-31(7)27-23(12-15-30(22,31)6)29(5)14-13-26(35-19-33)28(3,4)25(29)17-24(27)34/h9,18-19,21-22,25-26H,8,10-17H2,1-7H3/b20-9+/t21-,22-,25+,26+,29-,30-,31+/m1/s1 > <INCHI_KEY> YIPMXAHKTHCEPU-UMLVKMKYSA-N > <FORMULA> C31H46O4 > <MOLECULAR_WEIGHT> 482.705 > <EXACT_MASS> 482.339609961 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 81 > <JCHEM_AVERAGE_POLARIZABILITY> 57.71090491568742 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,5S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2R,5E)-6-methyl-7-oxohept-5-en-2-yl]-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl formate > <ALOGPS_LOGP> 6.07 > <JCHEM_LOGP> 6.464892208666667 > <ALOGPS_LOGS> -6.00 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 19.67268463234264 > <JCHEM_PKA_STRONGEST_BASIC> -4.10602491058736 > <JCHEM_POLAR_SURFACE_AREA> 60.440000000000005 > <JCHEM_REFRACTIVITY> 140.6907 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 4.87e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,5S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2R,5E)-6-methyl-7-oxohept-5-en-2-yl]-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl formate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0018747 ((+)-(5α,24E)-3β-acetoxyllanosta-8,24-dien-7-oxo-26-AL)RDKit 3D 81 84 0 0 0 0 0 0 0 0999 V2000 7.9318 1.1681 1.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1708 -0.1555 0.8082 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3318 -0.9508 1.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1260 -0.5397 2.0409 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3022 -0.5443 -0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0951 0.2805 -0.4823 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8496 -0.4916 -0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5729 0.2150 -0.5299 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5376 0.5520 -1.9966 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4106 -0.7447 -0.2131 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4931 -1.1198 1.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0822 -1.0787 1.8166 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2329 -1.0531 0.6027 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0723 -2.4079 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0822 -0.4501 0.7392 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6059 0.3615 -0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8857 0.7608 -1.4051 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3761 -0.0990 -1.5898 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -0.1163 -0.2878 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1553 1.2194 0.4019 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9664 0.8692 0.0835 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8197 1.9111 1.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5634 1.5869 -1.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4579 0.7079 -1.9276 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5832 0.0983 -1.1385 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7254 0.9665 -1.1631 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9149 0.6214 -1.7707 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9867 -0.5089 -2.3244 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2568 -0.1784 0.2875 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8653 -1.5517 0.6181 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9515 0.7951 1.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7984 -0.3064 0.4857 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3833 -0.7126 1.8835 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8930 -0.7328 1.9225 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3086 -1.0001 3.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 1.1349 2.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9494 1.9878 0.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7323 1.3701 2.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4956 -1.8894 0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4519 -1.4883 -0.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1606 1.2051 0.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2576 0.5146 -1.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8964 -0.8410 0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8734 -1.4174 -0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4675 1.1819 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9073 1.4481 -2.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5287 0.8121 -2.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1506 -0.2739 -2.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5776 -1.6143 -0.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1101 -0.4137 1.8345 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9545 -2.1351 1.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8810 -0.1579 2.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8835 -1.9486 2.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0422 -3.1468 0.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8822 -2.7237 -0.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9303 -2.5013 -0.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4694 0.6103 -2.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5073 1.7966 -1.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8816 0.3105 -2.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -1.1466 -1.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8942 1.1511 1.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2251 1.5385 0.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5453 1.9631 -0.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9726 1.7259 1.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6155 2.9043 0.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7218 1.9885 1.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8139 2.0364 -1.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1977 2.4455 -0.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8915 -0.0646 -2.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9238 1.3637 -2.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8945 -0.8205 -1.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7845 1.2626 -1.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7235 -1.8211 1.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4476 -2.2762 -0.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9541 -1.4478 0.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8939 1.8273 0.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6845 0.6860 2.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0502 0.5310 1.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4646 -1.1643 -0.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7162 -1.7616 2.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8377 -0.1129 2.6767 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 18 19 1 0 19 20 1 1 16 21 1 0 21 22 1 1 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 25 29 1 0 29 30 1 1 29 31 1 0 29 32 1 0 32 33 1 0 33 34 1 0 34 35 2 0 19 10 1 0 32 21 1 0 19 13 1 0 34 15 1 0 1 36 1 0 1 37 1 0 1 38 1 0 3 39 1 0 5 40 1 0 6 41 1 0 6 42 1 0 7 43 1 0 7 44 1 0 8 45 1 1 9 46 1 0 9 47 1 0 9 48 1 0 10 49 1 6 11 50 1 0 11 51 1 0 12 52 1 0 12 53 1 0 14 54 1 0 14 55 1 0 14 56 1 0 17 57 1 0 17 58 1 0 18 59 1 0 18 60 1 0 20 61 1 0 20 62 1 0 20 63 1 0 22 64 1 0 22 65 1 0 22 66 1 0 23 67 1 0 23 68 1 0 24 69 1 0 24 70 1 0 25 71 1 6 27 72 1 0 30 73 1 0 30 74 1 0 30 75 1 0 31 76 1 0 31 77 1 0 31 78 1 0 32 79 1 6 33 80 1 0 33 81 1 0 M END PDB for NP0018747 ((+)-(5α,24E)-3β-acetoxyllanosta-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 7.932 1.168 1.481 0.00 0.00 C+0 HETATM 2 C UNK 0 8.171 -0.156 0.808 0.00 0.00 C+0 HETATM 3 C UNK 0 9.332 -0.951 1.174 0.00 0.00 C+0 HETATM 4 O UNK 0 10.126 -0.540 2.041 0.00 0.00 O+0 HETATM 5 C UNK 0 7.302 -0.544 -0.100 0.00 0.00 C+0 HETATM 6 C UNK 0 6.095 0.281 -0.482 0.00 0.00 C+0 HETATM 7 C UNK 0 4.850 -0.492 -0.211 0.00 0.00 C+0 HETATM 8 C UNK 0 3.573 0.215 -0.530 0.00 0.00 C+0 HETATM 9 C UNK 0 3.538 0.552 -1.997 0.00 0.00 C+0 HETATM 10 C UNK 0 2.411 -0.745 -0.213 0.00 0.00 C+0 HETATM 11 C UNK 0 2.493 -1.120 1.275 0.00 0.00 C+0 HETATM 12 C UNK 0 1.082 -1.079 1.817 0.00 0.00 C+0 HETATM 13 C UNK 0 0.233 -1.053 0.603 0.00 0.00 C+0 HETATM 14 C UNK 0 0.072 -2.408 -0.027 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.082 -0.450 0.739 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.606 0.362 -0.176 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.886 0.761 -1.405 0.00 0.00 C+0 HETATM 18 C UNK 0 0.376 -0.099 -1.590 0.00 0.00 C+0 HETATM 19 C UNK 0 1.073 -0.116 -0.288 0.00 0.00 C+0 HETATM 20 C UNK 0 1.155 1.219 0.402 0.00 0.00 C+0 HETATM 21 C UNK 0 -2.966 0.869 0.084 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.820 1.911 1.189 0.00 0.00 C+0 HETATM 23 C UNK 0 -3.563 1.587 -1.097 0.00 0.00 C+0 HETATM 24 C UNK 0 -4.458 0.708 -1.928 0.00 0.00 C+0 HETATM 25 C UNK 0 -5.583 0.098 -1.139 0.00 0.00 C+0 HETATM 26 O UNK 0 -6.725 0.967 -1.163 0.00 0.00 O+0 HETATM 27 C UNK 0 -7.915 0.621 -1.771 0.00 0.00 C+0 HETATM 28 O UNK 0 -7.987 -0.509 -2.324 0.00 0.00 O+0 HETATM 29 C UNK 0 -5.257 -0.178 0.288 0.00 0.00 C+0 HETATM 30 C UNK 0 -5.865 -1.552 0.618 0.00 0.00 C+0 HETATM 31 C UNK 0 -5.952 0.795 1.199 0.00 0.00 C+0 HETATM 32 C UNK 0 -3.798 -0.306 0.486 0.00 0.00 C+0 HETATM 33 C UNK 0 -3.383 -0.713 1.884 0.00 0.00 C+0 HETATM 34 C UNK 0 -1.893 -0.733 1.923 0.00 0.00 C+0 HETATM 35 O UNK 0 -1.309 -1.000 3.001 0.00 0.00 O+0 HETATM 36 H UNK 0 6.984 1.135 2.018 0.00 0.00 H+0 HETATM 37 H UNK 0 7.949 1.988 0.744 0.00 0.00 H+0 HETATM 38 H UNK 0 8.732 1.370 2.225 0.00 0.00 H+0 HETATM 39 H UNK 0 9.496 -1.889 0.693 0.00 0.00 H+0 HETATM 40 H UNK 0 7.452 -1.488 -0.596 0.00 0.00 H+0 HETATM 41 H UNK 0 6.161 1.205 0.152 0.00 0.00 H+0 HETATM 42 H UNK 0 6.258 0.515 -1.550 0.00 0.00 H+0 HETATM 43 H UNK 0 4.896 -0.841 0.847 0.00 0.00 H+0 HETATM 44 H UNK 0 4.873 -1.417 -0.852 0.00 0.00 H+0 HETATM 45 H UNK 0 3.467 1.182 0.003 0.00 0.00 H+0 HETATM 46 H UNK 0 2.907 1.448 -2.207 0.00 0.00 H+0 HETATM 47 H UNK 0 4.529 0.812 -2.428 0.00 0.00 H+0 HETATM 48 H UNK 0 3.151 -0.274 -2.623 0.00 0.00 H+0 HETATM 49 H UNK 0 2.578 -1.614 -0.866 0.00 0.00 H+0 HETATM 50 H UNK 0 3.110 -0.414 1.835 0.00 0.00 H+0 HETATM 51 H UNK 0 2.954 -2.135 1.381 0.00 0.00 H+0 HETATM 52 H UNK 0 0.881 -0.158 2.421 0.00 0.00 H+0 HETATM 53 H UNK 0 0.884 -1.949 2.484 0.00 0.00 H+0 HETATM 54 H UNK 0 0.042 -3.147 0.828 0.00 0.00 H+0 HETATM 55 H UNK 0 0.882 -2.724 -0.674 0.00 0.00 H+0 HETATM 56 H UNK 0 -0.930 -2.501 -0.503 0.00 0.00 H+0 HETATM 57 H UNK 0 -1.469 0.610 -2.329 0.00 0.00 H+0 HETATM 58 H UNK 0 -0.507 1.797 -1.282 0.00 0.00 H+0 HETATM 59 H UNK 0 0.882 0.311 -2.452 0.00 0.00 H+0 HETATM 60 H UNK 0 -0.002 -1.147 -1.790 0.00 0.00 H+0 HETATM 61 H UNK 0 1.894 1.151 1.255 0.00 0.00 H+0 HETATM 62 H UNK 0 0.225 1.539 0.909 0.00 0.00 H+0 HETATM 63 H UNK 0 1.545 1.963 -0.302 0.00 0.00 H+0 HETATM 64 H UNK 0 -1.973 1.726 1.848 0.00 0.00 H+0 HETATM 65 H UNK 0 -2.615 2.904 0.696 0.00 0.00 H+0 HETATM 66 H UNK 0 -3.722 1.988 1.827 0.00 0.00 H+0 HETATM 67 H UNK 0 -2.814 2.036 -1.777 0.00 0.00 H+0 HETATM 68 H UNK 0 -4.198 2.446 -0.749 0.00 0.00 H+0 HETATM 69 H UNK 0 -3.892 -0.065 -2.496 0.00 0.00 H+0 HETATM 70 H UNK 0 -4.924 1.364 -2.700 0.00 0.00 H+0 HETATM 71 H UNK 0 -5.894 -0.821 -1.683 0.00 0.00 H+0 HETATM 72 H UNK 0 -8.784 1.263 -1.799 0.00 0.00 H+0 HETATM 73 H UNK 0 -5.723 -1.821 1.666 0.00 0.00 H+0 HETATM 74 H UNK 0 -5.448 -2.276 -0.107 0.00 0.00 H+0 HETATM 75 H UNK 0 -6.954 -1.448 0.338 0.00 0.00 H+0 HETATM 76 H UNK 0 -5.894 1.827 0.833 0.00 0.00 H+0 HETATM 77 H UNK 0 -5.684 0.686 2.251 0.00 0.00 H+0 HETATM 78 H UNK 0 -7.050 0.531 1.145 0.00 0.00 H+0 HETATM 79 H UNK 0 -3.465 -1.164 -0.173 0.00 0.00 H+0 HETATM 80 H UNK 0 -3.716 -1.762 2.024 0.00 0.00 H+0 HETATM 81 H UNK 0 -3.838 -0.113 2.677 0.00 0.00 H+0 CONECT 1 2 36 37 38 CONECT 2 1 3 5 CONECT 3 2 4 39 CONECT 4 3 CONECT 5 2 6 40 CONECT 6 5 7 41 42 CONECT 7 6 8 43 44 CONECT 8 7 9 10 45 CONECT 9 8 46 47 48 CONECT 10 8 11 19 49 CONECT 11 10 12 50 51 CONECT 12 11 13 52 53 CONECT 13 12 14 15 19 CONECT 14 13 54 55 56 CONECT 15 13 16 34 CONECT 16 15 17 21 CONECT 17 16 18 57 58 CONECT 18 17 19 59 60 CONECT 19 18 20 10 13 CONECT 20 19 61 62 63 CONECT 21 16 22 23 32 CONECT 22 21 64 65 66 CONECT 23 21 24 67 68 CONECT 24 23 25 69 70 CONECT 25 24 26 29 71 CONECT 26 25 27 CONECT 27 26 28 72 CONECT 28 27 CONECT 29 25 30 31 32 CONECT 30 29 73 74 75 CONECT 31 29 76 77 78 CONECT 32 29 33 21 79 CONECT 33 32 34 80 81 CONECT 34 33 35 15 CONECT 35 34 CONECT 36 1 CONECT 37 1 CONECT 38 1 CONECT 39 3 CONECT 40 5 CONECT 41 6 CONECT 42 6 CONECT 43 7 CONECT 44 7 CONECT 45 8 CONECT 46 9 CONECT 47 9 CONECT 48 9 CONECT 49 10 CONECT 50 11 CONECT 51 11 CONECT 52 12 CONECT 53 12 CONECT 54 14 CONECT 55 14 CONECT 56 14 CONECT 57 17 CONECT 58 17 CONECT 59 18 CONECT 60 18 CONECT 61 20 CONECT 62 20 CONECT 63 20 CONECT 64 22 CONECT 65 22 CONECT 66 22 CONECT 67 23 CONECT 68 23 CONECT 69 24 CONECT 70 24 CONECT 71 25 CONECT 72 27 CONECT 73 30 CONECT 74 30 CONECT 75 30 CONECT 76 31 CONECT 77 31 CONECT 78 31 CONECT 79 32 CONECT 80 33 CONECT 81 33 MASTER 0 0 0 0 0 0 0 0 81 0 168 0 END SMILES for NP0018747 ((+)-(5α,24E)-3β-acetoxyllanosta-8,24-dien-7-oxo-26-AL)[H]C(=O)O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C3=C(C(=O)C([H])([H])[C@@]2([H])C1(C([H])([H])[H])C([H])([H])[H])[C@]1(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@@]1(C([H])([H])[H])C([H])([H])C3([H])[H])C([H])([H])[H] INCHI for NP0018747 ((+)-(5α,24E)-3β-acetoxyllanosta-8,24-dien-7-oxo-26-AL)InChI=1S/C31H46O4/c1-20(18-32)9-8-10-21(2)22-11-16-31(7)27-23(12-15-30(22,31)6)29(5)14-13-26(35-19-33)28(3,4)25(29)17-24(27)34/h9,18-19,21-22,25-26H,8,10-17H2,1-7H3/b20-9+/t21-,22-,25+,26+,29-,30-,31+/m1/s1 3D Structure for NP0018747 ((+)-(5α,24E)-3β-acetoxyllanosta-8,24-dien-7-oxo-26-AL) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C31H46O4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 482.7050 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 482.33961 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,5S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2R,5E)-6-methyl-7-oxohept-5-en-2-yl]-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl formate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,5S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2R,5E)-6-methyl-7-oxohept-5-en-2-yl]-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl formate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | C[C@H](CC\C=C(/C)C=O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC=O)C(C)(C)[C@@H]1CC3=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C31H46O4/c1-20(18-32)9-8-10-21(2)22-11-16-31(7)27-23(12-15-30(22,31)6)29(5)14-13-26(35-19-33)28(3,4)25(29)17-24(27)34/h9,18-19,21-22,25-26H,8,10-17H2,1-7H3/b20-9+/t21-,22-,25+,26+,29-,30-,31+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | YIPMXAHKTHCEPU-UMLVKMKYSA-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 | NPA023767 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78442209 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139591019 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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