Showing NP-Card for (22S,24E)-15α,22-diacetoxy-3β-hydroxylanosta-8,24-dien-26-oic acid (NP0015056)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 00:10:56 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:18:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0015056 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | (22S,24E)-15α,22-diacetoxy-3β-hydroxylanosta-8,24-dien-26-oic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (22S,24E)-15α,22-diacetoxy-3β-hydroxylanosta-8,24-dien-26-oic acid is found in Ganoderma sp. BCC 16642. It was first documented in 2016 (PMID: 26716912). Based on a literature review very few articles have been published on CHEMBL3787655. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0015056 ((22S,24E)-15α,22-diacetoxy-3β-hydroxylanosta-8,24-dien-26-oic acid)Mrv1652307042107093D 93 96 0 0 0 0 999 V2000 6.5065 1.3890 -3.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8479 0.3656 -2.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1883 -0.8133 -2.6970 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9672 0.7430 -1.5183 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2666 -0.1469 -0.6060 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5614 0.4624 0.7145 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8295 0.6640 1.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0314 0.2143 1.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3400 -0.8279 0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1395 0.7272 2.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2646 0.2077 1.8889 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9207 1.7058 3.0384 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8001 0.1384 -1.0148 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7907 -0.1843 -2.5592 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7365 -0.7250 -0.5060 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6126 -0.9031 1.0097 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2316 -1.4638 1.2253 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1808 -2.7485 1.7301 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3022 -3.1869 2.9231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3026 -4.6134 3.3514 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7545 -2.2983 3.6512 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4968 -1.2425 -0.0538 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6477 -2.4636 -0.9036 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8468 -0.6378 0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2246 0.3287 -0.6879 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5883 0.6660 -1.9827 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1555 0.0661 -2.0820 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3434 -0.1585 -0.7208 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2104 1.1321 0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4303 1.1190 -0.2091 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0726 2.0127 0.9037 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8741 2.0116 -1.3820 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2012 2.6504 -1.1110 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2791 1.6726 -0.7703 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3857 2.3832 -0.3033 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8734 0.7059 0.3153 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0188 1.3324 1.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8489 -0.4656 0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5157 0.1332 0.0060 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1773 -0.9984 0.9457 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7239 -1.1565 1.2099 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0402 2.3850 -3.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5761 1.4710 -3.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4206 1.1029 -4.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5505 -1.1457 -0.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9980 1.4649 0.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9350 -0.1536 1.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7833 1.4654 2.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1561 -1.4748 0.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5637 -1.5437 0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8938 -0.4025 -0.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6285 1.3820 3.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6286 1.1925 -0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9758 -0.8675 -2.8201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6998 -0.7546 -2.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6806 0.7440 -3.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7501 -1.7390 -0.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7183 0.0544 1.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3962 -1.5998 1.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2527 -0.8152 1.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2643 -4.8558 3.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5191 -4.8410 4.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1615 -5.2483 2.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2439 -2.9954 -1.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2554 -2.2727 -1.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2922 -3.1724 -0.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5709 1.7398 -2.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1793 0.2348 -2.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4209 0.8470 -2.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2176 -0.8192 -2.7516 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3113 1.8778 -0.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1621 1.5963 0.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3665 0.9879 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2479 2.6931 0.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7206 1.5880 1.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8870 2.7570 1.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1438 2.8343 -1.5306 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9887 1.3458 -2.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5055 3.1710 -2.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1337 3.4633 -0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6162 1.1111 -1.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3571 3.3366 -0.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1882 1.1364 2.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2275 2.4339 1.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9312 0.9427 2.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7540 -1.1302 1.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8810 -0.1085 0.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5393 -1.0483 -0.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6592 -0.3680 -1.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6810 -0.8482 1.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5812 -1.9647 0.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3921 -0.7274 2.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4842 -2.2590 1.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 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 0 0 0 0 19 21 2 0 0 0 0 17 22 1 0 0 0 0 22 23 1 6 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 1 0 0 0 25 30 1 0 0 0 0 30 31 1 1 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 1 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 28 15 1 0 0 0 0 39 30 1 0 0 0 0 28 22 1 0 0 0 0 41 24 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 5 45 1 1 0 0 0 6 46 1 0 0 0 0 6 47 1 0 0 0 0 7 48 1 0 0 0 0 9 49 1 0 0 0 0 9 50 1 0 0 0 0 9 51 1 0 0 0 0 12 52 1 0 0 0 0 13 53 1 6 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 14 56 1 0 0 0 0 15 57 1 6 0 0 0 16 58 1 0 0 0 0 16 59 1 0 0 0 0 17 60 1 1 0 0 0 20 61 1 0 0 0 0 20 62 1 0 0 0 0 20 63 1 0 0 0 0 23 64 1 0 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 27 69 1 0 0 0 0 27 70 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 31 74 1 0 0 0 0 31 75 1 0 0 0 0 31 76 1 0 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 33 79 1 0 0 0 0 33 80 1 0 0 0 0 34 81 1 6 0 0 0 35 82 1 0 0 0 0 37 83 1 0 0 0 0 37 84 1 0 0 0 0 37 85 1 0 0 0 0 38 86 1 0 0 0 0 38 87 1 0 0 0 0 38 88 1 0 0 0 0 39 89 1 6 0 0 0 40 90 1 0 0 0 0 40 91 1 0 0 0 0 41 92 1 0 0 0 0 41 93 1 0 0 0 0 M END 3D MOL for NP0015056 ((22S,24E)-15α,22-diacetoxy-3β-hydroxylanosta-8,24-dien-26-oic acid)RDKit 3D 93 96 0 0 0 0 0 0 0 0999 V2000 6.5065 1.3890 -3.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8479 0.3656 -2.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1883 -0.8133 -2.6970 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9672 0.7430 -1.5183 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2666 -0.1469 -0.6060 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5614 0.4624 0.7145 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8295 0.6640 1.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0314 0.2143 1.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3400 -0.8279 0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1395 0.7272 2.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2646 0.2077 1.8889 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9207 1.7058 3.0384 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8001 0.1384 -1.0148 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7907 -0.1843 -2.5592 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7365 -0.7250 -0.5060 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6126 -0.9031 1.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2316 -1.4638 1.2253 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1808 -2.7485 1.7301 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3022 -3.1869 2.9231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3026 -4.6134 3.3514 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7545 -2.2983 3.6512 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4968 -1.2425 -0.0538 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6477 -2.4636 -0.9036 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8468 -0.6378 0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2246 0.3287 -0.6879 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5883 0.6660 -1.9827 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1555 0.0661 -2.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3434 -0.1585 -0.7208 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2104 1.1321 0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4303 1.1190 -0.2091 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0726 2.0127 0.9037 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8741 2.0116 -1.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2012 2.6504 -1.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2791 1.6726 -0.7703 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3857 2.3832 -0.3033 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8734 0.7059 0.3153 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0188 1.3324 1.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8489 -0.4656 0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5157 0.1332 0.0060 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1773 -0.9984 0.9457 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7239 -1.1565 1.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0402 2.3850 -3.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5761 1.4710 -3.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4206 1.1029 -4.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5505 -1.1457 -0.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9980 1.4649 0.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9350 -0.1536 1.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7833 1.4654 2.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1561 -1.4748 0.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5637 -1.5437 0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8938 -0.4025 -0.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6285 1.3820 3.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6286 1.1925 -0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9758 -0.8675 -2.8201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6998 -0.7546 -2.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6806 0.7440 -3.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7501 -1.7390 -0.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7183 0.0544 1.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3962 -1.5998 1.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2527 -0.8152 1.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2643 -4.8558 3.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5191 -4.8410 4.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1615 -5.2483 2.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2439 -2.9954 -1.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2554 -2.2727 -1.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2922 -3.1724 -0.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5709 1.7398 -2.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1793 0.2348 -2.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4209 0.8470 -2.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2176 -0.8192 -2.7516 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3113 1.8778 -0.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1621 1.5963 0.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3665 0.9879 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2479 2.6931 0.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7206 1.5880 1.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8870 2.7570 1.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1438 2.8343 -1.5306 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9887 1.3458 -2.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5055 3.1710 -2.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1337 3.4633 -0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6162 1.1111 -1.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3571 3.3366 -0.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1882 1.1364 2.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2275 2.4339 1.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9312 0.9427 2.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7540 -1.1302 1.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8810 -0.1085 0.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5393 -1.0483 -0.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6592 -0.3680 -1.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6810 -0.8482 1.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5812 -1.9647 0.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3921 -0.7274 2.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4842 -2.2590 1.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 10 12 1 0 5 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 2 0 17 22 1 0 22 23 1 6 22 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 1 25 30 1 0 30 31 1 1 30 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 34 36 1 0 36 37 1 1 36 38 1 0 36 39 1 0 39 40 1 0 40 41 1 0 28 15 1 0 39 30 1 0 28 22 1 0 41 24 1 0 1 42 1 0 1 43 1 0 1 44 1 0 5 45 1 1 6 46 1 0 6 47 1 0 7 48 1 0 9 49 1 0 9 50 1 0 9 51 1 0 12 52 1 0 13 53 1 6 14 54 1 0 14 55 1 0 14 56 1 0 15 57 1 6 16 58 1 0 16 59 1 0 17 60 1 1 20 61 1 0 20 62 1 0 20 63 1 0 23 64 1 0 23 65 1 0 23 66 1 0 26 67 1 0 26 68 1 0 27 69 1 0 27 70 1 0 29 71 1 0 29 72 1 0 29 73 1 0 31 74 1 0 31 75 1 0 31 76 1 0 32 77 1 0 32 78 1 0 33 79 1 0 33 80 1 0 34 81 1 6 35 82 1 0 37 83 1 0 37 84 1 0 37 85 1 0 38 86 1 0 38 87 1 0 38 88 1 0 39 89 1 6 40 90 1 0 40 91 1 0 41 92 1 0 41 93 1 0 M END 3D SDF for NP0015056 ((22S,24E)-15α,22-diacetoxy-3β-hydroxylanosta-8,24-dien-26-oic acid)Mrv1652307042107093D 93 96 0 0 0 0 999 V2000 6.5065 1.3890 -3.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8479 0.3656 -2.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1883 -0.8133 -2.6970 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9672 0.7430 -1.5183 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2666 -0.1469 -0.6060 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5614 0.4624 0.7145 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8295 0.6640 1.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0314 0.2143 1.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3400 -0.8279 0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1395 0.7272 2.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2646 0.2077 1.8889 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9207 1.7058 3.0384 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8001 0.1384 -1.0148 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7907 -0.1843 -2.5592 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7365 -0.7250 -0.5060 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6126 -0.9031 1.0097 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2316 -1.4638 1.2253 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1808 -2.7485 1.7301 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3022 -3.1869 2.9231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3026 -4.6134 3.3514 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7545 -2.2983 3.6512 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4968 -1.2425 -0.0538 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6477 -2.4636 -0.9036 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8468 -0.6378 0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2246 0.3287 -0.6879 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5883 0.6660 -1.9827 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1555 0.0661 -2.0820 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3434 -0.1585 -0.7208 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2104 1.1321 0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4303 1.1190 -0.2091 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0726 2.0127 0.9037 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8741 2.0116 -1.3820 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2012 2.6504 -1.1110 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2791 1.6726 -0.7703 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3857 2.3832 -0.3033 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8734 0.7059 0.3153 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0188 1.3324 1.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8489 -0.4656 0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5157 0.1332 0.0060 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1773 -0.9984 0.9457 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7239 -1.1565 1.2099 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0402 2.3850 -3.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5761 1.4710 -3.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4206 1.1029 -4.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5505 -1.1457 -0.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9980 1.4649 0.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9350 -0.1536 1.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7833 1.4654 2.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1561 -1.4748 0.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5637 -1.5437 0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8938 -0.4025 -0.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6285 1.3820 3.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6286 1.1925 -0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9758 -0.8675 -2.8201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6998 -0.7546 -2.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6806 0.7440 -3.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7501 -1.7390 -0.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7183 0.0544 1.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3962 -1.5998 1.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2527 -0.8152 1.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2643 -4.8558 3.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5191 -4.8410 4.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1615 -5.2483 2.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2439 -2.9954 -1.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2554 -2.2727 -1.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2922 -3.1724 -0.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5709 1.7398 -2.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1793 0.2348 -2.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4209 0.8470 -2.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2176 -0.8192 -2.7516 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3113 1.8778 -0.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1621 1.5963 0.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3665 0.9879 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2479 2.6931 0.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7206 1.5880 1.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8870 2.7570 1.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1438 2.8343 -1.5306 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9887 1.3458 -2.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5055 3.1710 -2.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1337 3.4633 -0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6162 1.1111 -1.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3571 3.3366 -0.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1882 1.1364 2.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2275 2.4339 1.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9312 0.9427 2.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7540 -1.1302 1.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8810 -0.1085 0.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5393 -1.0483 -0.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6592 -0.3680 -1.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6810 -0.8482 1.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5812 -1.9647 0.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3921 -0.7274 2.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4842 -2.2590 1.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 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 0 0 0 0 19 21 2 0 0 0 0 17 22 1 0 0 0 0 22 23 1 6 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 1 0 0 0 25 30 1 0 0 0 0 30 31 1 1 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 1 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 28 15 1 0 0 0 0 39 30 1 0 0 0 0 28 22 1 0 0 0 0 41 24 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 5 45 1 1 0 0 0 6 46 1 0 0 0 0 6 47 1 0 0 0 0 7 48 1 0 0 0 0 9 49 1 0 0 0 0 9 50 1 0 0 0 0 9 51 1 0 0 0 0 12 52 1 0 0 0 0 13 53 1 6 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 14 56 1 0 0 0 0 15 57 1 6 0 0 0 16 58 1 0 0 0 0 16 59 1 0 0 0 0 17 60 1 1 0 0 0 20 61 1 0 0 0 0 20 62 1 0 0 0 0 20 63 1 0 0 0 0 23 64 1 0 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 27 69 1 0 0 0 0 27 70 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 31 74 1 0 0 0 0 31 75 1 0 0 0 0 31 76 1 0 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 33 79 1 0 0 0 0 33 80 1 0 0 0 0 34 81 1 6 0 0 0 35 82 1 0 0 0 0 37 83 1 0 0 0 0 37 84 1 0 0 0 0 37 85 1 0 0 0 0 38 86 1 0 0 0 0 38 87 1 0 0 0 0 38 88 1 0 0 0 0 39 89 1 6 0 0 0 40 90 1 0 0 0 0 40 91 1 0 0 0 0 41 92 1 0 0 0 0 41 93 1 0 0 0 0 M END > <DATABASE_ID> NP0015056 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)C(=C(/[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]2(C3=C(C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3([H])[H])C([H])([H])[H])\C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C34H52O7/c1-19(30(38)39)10-12-26(40-21(3)35)20(2)25-18-29(41-22(4)36)34(9)24-11-13-27-31(5,6)28(37)15-16-32(27,7)23(24)14-17-33(25,34)8/h10,20,25-29,37H,11-18H2,1-9H3,(H,38,39)/b19-10+/t20-,25+,26-,27-,28-,29-,32+,33+,34+/m0/s1 > <INCHI_KEY> QLSUXTCZOZDHKO-AYGDDODCSA-N > <FORMULA> C34H52O7 > <MOLECULAR_WEIGHT> 572.783 > <EXACT_MASS> 572.371304014 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 93 > <JCHEM_AVERAGE_POLARIZABILITY> 65.90314690898686 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2E,5S,6S)-5-(acetyloxy)-6-[(2S,5S,7R,11R,12S,14R,15R)-12-(acetyloxy)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid > <ALOGPS_LOGP> 5.64 > <JCHEM_LOGP> 5.241040076666666 > <ALOGPS_LOGS> -5.71 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 19.553786825956355 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.416206308725522 > <JCHEM_PKA_STRONGEST_BASIC> -0.80697568857977 > <JCHEM_POLAR_SURFACE_AREA> 110.13 > <JCHEM_REFRACTIVITY> 157.67290000000003 > <JCHEM_ROTATABLE_BOND_COUNT> 9 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.11e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2E,5S,6S)-5-(acetyloxy)-6-[(2S,5S,7R,11R,12S,14R,15R)-12-(acetyloxy)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0015056 ((22S,24E)-15α,22-diacetoxy-3β-hydroxylanosta-8,24-dien-26-oic acid)RDKit 3D 93 96 0 0 0 0 0 0 0 0999 V2000 6.5065 1.3890 -3.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8479 0.3656 -2.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1883 -0.8133 -2.6970 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9672 0.7430 -1.5183 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2666 -0.1469 -0.6060 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5614 0.4624 0.7145 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8295 0.6640 1.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0314 0.2143 1.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3400 -0.8279 0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1395 0.7272 2.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2646 0.2077 1.8889 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9207 1.7058 3.0384 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8001 0.1384 -1.0148 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7907 -0.1843 -2.5592 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7365 -0.7250 -0.5060 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6126 -0.9031 1.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2316 -1.4638 1.2253 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1808 -2.7485 1.7301 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3022 -3.1869 2.9231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3026 -4.6134 3.3514 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7545 -2.2983 3.6512 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4968 -1.2425 -0.0538 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6477 -2.4636 -0.9036 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8468 -0.6378 0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2246 0.3287 -0.6879 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5883 0.6660 -1.9827 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1555 0.0661 -2.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3434 -0.1585 -0.7208 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2104 1.1321 0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4303 1.1190 -0.2091 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0726 2.0127 0.9037 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8741 2.0116 -1.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2012 2.6504 -1.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2791 1.6726 -0.7703 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3857 2.3832 -0.3033 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8734 0.7059 0.3153 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0188 1.3324 1.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8489 -0.4656 0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5157 0.1332 0.0060 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1773 -0.9984 0.9457 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7239 -1.1565 1.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0402 2.3850 -3.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5761 1.4710 -3.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4206 1.1029 -4.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5505 -1.1457 -0.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9980 1.4649 0.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9350 -0.1536 1.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7833 1.4654 2.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1561 -1.4748 0.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5637 -1.5437 0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8938 -0.4025 -0.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6285 1.3820 3.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6286 1.1925 -0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9758 -0.8675 -2.8201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6998 -0.7546 -2.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6806 0.7440 -3.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7501 -1.7390 -0.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7183 0.0544 1.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3962 -1.5998 1.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2527 -0.8152 1.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2643 -4.8558 3.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5191 -4.8410 4.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1615 -5.2483 2.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2439 -2.9954 -1.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2554 -2.2727 -1.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2922 -3.1724 -0.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5709 1.7398 -2.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1793 0.2348 -2.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4209 0.8470 -2.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2176 -0.8192 -2.7516 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3113 1.8778 -0.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1621 1.5963 0.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3665 0.9879 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2479 2.6931 0.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7206 1.5880 1.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8870 2.7570 1.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1438 2.8343 -1.5306 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9887 1.3458 -2.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5055 3.1710 -2.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1337 3.4633 -0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6162 1.1111 -1.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3571 3.3366 -0.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1882 1.1364 2.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2275 2.4339 1.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9312 0.9427 2.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7540 -1.1302 1.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8810 -0.1085 0.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5393 -1.0483 -0.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6592 -0.3680 -1.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6810 -0.8482 1.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5812 -1.9647 0.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3921 -0.7274 2.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4842 -2.2590 1.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 10 12 1 0 5 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 2 0 17 22 1 0 22 23 1 6 22 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 1 25 30 1 0 30 31 1 1 30 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 34 36 1 0 36 37 1 1 36 38 1 0 36 39 1 0 39 40 1 0 40 41 1 0 28 15 1 0 39 30 1 0 28 22 1 0 41 24 1 0 1 42 1 0 1 43 1 0 1 44 1 0 5 45 1 1 6 46 1 0 6 47 1 0 7 48 1 0 9 49 1 0 9 50 1 0 9 51 1 0 12 52 1 0 13 53 1 6 14 54 1 0 14 55 1 0 14 56 1 0 15 57 1 6 16 58 1 0 16 59 1 0 17 60 1 1 20 61 1 0 20 62 1 0 20 63 1 0 23 64 1 0 23 65 1 0 23 66 1 0 26 67 1 0 26 68 1 0 27 69 1 0 27 70 1 0 29 71 1 0 29 72 1 0 29 73 1 0 31 74 1 0 31 75 1 0 31 76 1 0 32 77 1 0 32 78 1 0 33 79 1 0 33 80 1 0 34 81 1 6 35 82 1 0 37 83 1 0 37 84 1 0 37 85 1 0 38 86 1 0 38 87 1 0 38 88 1 0 39 89 1 6 40 90 1 0 40 91 1 0 41 92 1 0 41 93 1 0 M END PDB for NP0015056 ((22S,24E)-15α,22-diacetoxy-3β-hydroxylanosta-8,24-dien-26-oic acid)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 6.506 1.389 -3.365 0.00 0.00 C+0 HETATM 2 C UNK 0 5.848 0.366 -2.472 0.00 0.00 C+0 HETATM 3 O UNK 0 6.188 -0.813 -2.697 0.00 0.00 O+0 HETATM 4 O UNK 0 4.967 0.743 -1.518 0.00 0.00 O+0 HETATM 5 C UNK 0 4.267 -0.147 -0.606 0.00 0.00 C+0 HETATM 6 C UNK 0 4.561 0.462 0.715 0.00 0.00 C+0 HETATM 7 C UNK 0 5.830 0.664 1.319 0.00 0.00 C+0 HETATM 8 C UNK 0 7.031 0.214 1.216 0.00 0.00 C+0 HETATM 9 C UNK 0 7.340 -0.828 0.224 0.00 0.00 C+0 HETATM 10 C UNK 0 8.139 0.727 2.087 0.00 0.00 C+0 HETATM 11 O UNK 0 9.265 0.208 1.889 0.00 0.00 O+0 HETATM 12 O UNK 0 7.921 1.706 3.038 0.00 0.00 O+0 HETATM 13 C UNK 0 2.800 0.138 -1.015 0.00 0.00 C+0 HETATM 14 C UNK 0 2.791 -0.184 -2.559 0.00 0.00 C+0 HETATM 15 C UNK 0 1.736 -0.725 -0.506 0.00 0.00 C+0 HETATM 16 C UNK 0 1.613 -0.903 1.010 0.00 0.00 C+0 HETATM 17 C UNK 0 0.232 -1.464 1.225 0.00 0.00 C+0 HETATM 18 O UNK 0 0.181 -2.749 1.730 0.00 0.00 O+0 HETATM 19 C UNK 0 -0.302 -3.187 2.923 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.303 -4.613 3.351 0.00 0.00 C+0 HETATM 21 O UNK 0 -0.755 -2.298 3.651 0.00 0.00 O+0 HETATM 22 C UNK 0 -0.497 -1.242 -0.054 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.648 -2.464 -0.904 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.847 -0.638 0.125 0.00 0.00 C+0 HETATM 25 C UNK 0 -2.225 0.329 -0.688 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.588 0.666 -1.983 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.156 0.066 -2.082 0.00 0.00 C+0 HETATM 28 C UNK 0 0.343 -0.159 -0.721 0.00 0.00 C+0 HETATM 29 C UNK 0 0.210 1.132 0.064 0.00 0.00 C+0 HETATM 30 C UNK 0 -3.430 1.119 -0.209 0.00 0.00 C+0 HETATM 31 C UNK 0 -3.073 2.013 0.904 0.00 0.00 C+0 HETATM 32 C UNK 0 -3.874 2.012 -1.382 0.00 0.00 C+0 HETATM 33 C UNK 0 -5.201 2.650 -1.111 0.00 0.00 C+0 HETATM 34 C UNK 0 -6.279 1.673 -0.770 0.00 0.00 C+0 HETATM 35 O UNK 0 -7.386 2.383 -0.303 0.00 0.00 O+0 HETATM 36 C UNK 0 -5.873 0.706 0.315 0.00 0.00 C+0 HETATM 37 C UNK 0 -6.019 1.332 1.642 0.00 0.00 C+0 HETATM 38 C UNK 0 -6.849 -0.466 0.221 0.00 0.00 C+0 HETATM 39 C UNK 0 -4.516 0.133 0.006 0.00 0.00 C+0 HETATM 40 C UNK 0 -4.177 -0.998 0.946 0.00 0.00 C+0 HETATM 41 C UNK 0 -2.724 -1.157 1.210 0.00 0.00 C+0 HETATM 42 H UNK 0 6.040 2.385 -3.161 0.00 0.00 H+0 HETATM 43 H UNK 0 7.576 1.471 -3.127 0.00 0.00 H+0 HETATM 44 H UNK 0 6.421 1.103 -4.435 0.00 0.00 H+0 HETATM 45 H UNK 0 4.551 -1.146 -0.810 0.00 0.00 H+0 HETATM 46 H UNK 0 3.998 1.465 0.794 0.00 0.00 H+0 HETATM 47 H UNK 0 3.935 -0.154 1.465 0.00 0.00 H+0 HETATM 48 H UNK 0 5.783 1.465 2.163 0.00 0.00 H+0 HETATM 49 H UNK 0 8.156 -1.475 0.723 0.00 0.00 H+0 HETATM 50 H UNK 0 6.564 -1.544 0.013 0.00 0.00 H+0 HETATM 51 H UNK 0 7.894 -0.403 -0.636 0.00 0.00 H+0 HETATM 52 H UNK 0 7.628 1.382 3.960 0.00 0.00 H+0 HETATM 53 H UNK 0 2.629 1.192 -0.920 0.00 0.00 H+0 HETATM 54 H UNK 0 1.976 -0.868 -2.820 0.00 0.00 H+0 HETATM 55 H UNK 0 3.700 -0.755 -2.828 0.00 0.00 H+0 HETATM 56 H UNK 0 2.681 0.744 -3.138 0.00 0.00 H+0 HETATM 57 H UNK 0 1.750 -1.739 -0.938 0.00 0.00 H+0 HETATM 58 H UNK 0 1.718 0.054 1.473 0.00 0.00 H+0 HETATM 59 H UNK 0 2.396 -1.600 1.304 0.00 0.00 H+0 HETATM 60 H UNK 0 -0.253 -0.815 1.982 0.00 0.00 H+0 HETATM 61 H UNK 0 -1.264 -4.856 3.823 0.00 0.00 H+0 HETATM 62 H UNK 0 0.519 -4.841 4.044 0.00 0.00 H+0 HETATM 63 H UNK 0 -0.162 -5.248 2.446 0.00 0.00 H+0 HETATM 64 H UNK 0 0.244 -2.995 -1.190 0.00 0.00 H+0 HETATM 65 H UNK 0 -1.255 -2.273 -1.809 0.00 0.00 H+0 HETATM 66 H UNK 0 -1.292 -3.172 -0.297 0.00 0.00 H+0 HETATM 67 H UNK 0 -1.571 1.740 -2.146 0.00 0.00 H+0 HETATM 68 H UNK 0 -2.179 0.235 -2.827 0.00 0.00 H+0 HETATM 69 H UNK 0 0.421 0.847 -2.597 0.00 0.00 H+0 HETATM 70 H UNK 0 -0.218 -0.819 -2.752 0.00 0.00 H+0 HETATM 71 H UNK 0 -0.311 1.878 -0.567 0.00 0.00 H+0 HETATM 72 H UNK 0 1.162 1.596 0.350 0.00 0.00 H+0 HETATM 73 H UNK 0 -0.367 0.988 1.000 0.00 0.00 H+0 HETATM 74 H UNK 0 -2.248 2.693 0.535 0.00 0.00 H+0 HETATM 75 H UNK 0 -2.721 1.588 1.833 0.00 0.00 H+0 HETATM 76 H UNK 0 -3.887 2.757 1.155 0.00 0.00 H+0 HETATM 77 H UNK 0 -3.144 2.834 -1.531 0.00 0.00 H+0 HETATM 78 H UNK 0 -3.989 1.346 -2.260 0.00 0.00 H+0 HETATM 79 H UNK 0 -5.505 3.171 -2.043 0.00 0.00 H+0 HETATM 80 H UNK 0 -5.134 3.463 -0.340 0.00 0.00 H+0 HETATM 81 H UNK 0 -6.616 1.111 -1.668 0.00 0.00 H+0 HETATM 82 H UNK 0 -7.357 3.337 -0.568 0.00 0.00 H+0 HETATM 83 H UNK 0 -5.188 1.136 2.349 0.00 0.00 H+0 HETATM 84 H UNK 0 -6.228 2.434 1.527 0.00 0.00 H+0 HETATM 85 H UNK 0 -6.931 0.943 2.139 0.00 0.00 H+0 HETATM 86 H UNK 0 -6.754 -1.130 1.101 0.00 0.00 H+0 HETATM 87 H UNK 0 -7.881 -0.109 0.048 0.00 0.00 H+0 HETATM 88 H UNK 0 -6.539 -1.048 -0.675 0.00 0.00 H+0 HETATM 89 H UNK 0 -4.659 -0.368 -1.005 0.00 0.00 H+0 HETATM 90 H UNK 0 -4.681 -0.848 1.947 0.00 0.00 H+0 HETATM 91 H UNK 0 -4.581 -1.965 0.577 0.00 0.00 H+0 HETATM 92 H UNK 0 -2.392 -0.727 2.176 0.00 0.00 H+0 HETATM 93 H UNK 0 -2.484 -2.259 1.291 0.00 0.00 H+0 CONECT 1 2 42 43 44 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 CONECT 5 4 6 13 45 CONECT 6 5 7 46 47 CONECT 7 6 8 48 CONECT 8 7 9 10 CONECT 9 8 49 50 51 CONECT 10 8 11 12 CONECT 11 10 CONECT 12 10 52 CONECT 13 5 14 15 53 CONECT 14 13 54 55 56 CONECT 15 13 16 28 57 CONECT 16 15 17 58 59 CONECT 17 16 18 22 60 CONECT 18 17 19 CONECT 19 18 20 21 CONECT 20 19 61 62 63 CONECT 21 19 CONECT 22 17 23 24 28 CONECT 23 22 64 65 66 CONECT 24 22 25 41 CONECT 25 24 26 30 CONECT 26 25 27 67 68 CONECT 27 26 28 69 70 CONECT 28 27 29 15 22 CONECT 29 28 71 72 73 CONECT 30 25 31 32 39 CONECT 31 30 74 75 76 CONECT 32 30 33 77 78 CONECT 33 32 34 79 80 CONECT 34 33 35 36 81 CONECT 35 34 82 CONECT 36 34 37 38 39 CONECT 37 36 83 84 85 CONECT 38 36 86 87 88 CONECT 39 36 40 30 89 CONECT 40 39 41 90 91 CONECT 41 40 24 92 93 CONECT 42 1 CONECT 43 1 CONECT 44 1 CONECT 45 5 CONECT 46 6 CONECT 47 6 CONECT 48 7 CONECT 49 9 CONECT 50 9 CONECT 51 9 CONECT 52 12 CONECT 53 13 CONECT 54 14 CONECT 55 14 CONECT 56 14 CONECT 57 15 CONECT 58 16 CONECT 59 16 CONECT 60 17 CONECT 61 20 CONECT 62 20 CONECT 63 20 CONECT 64 23 CONECT 65 23 CONECT 66 23 CONECT 67 26 CONECT 68 26 CONECT 69 27 CONECT 70 27 CONECT 71 29 CONECT 72 29 CONECT 73 29 CONECT 74 31 CONECT 75 31 CONECT 76 31 CONECT 77 32 CONECT 78 32 CONECT 79 33 CONECT 80 33 CONECT 81 34 CONECT 82 35 CONECT 83 37 CONECT 84 37 CONECT 85 37 CONECT 86 38 CONECT 87 38 CONECT 88 38 CONECT 89 39 CONECT 90 40 CONECT 91 40 CONECT 92 41 CONECT 93 41 MASTER 0 0 0 0 0 0 0 0 93 0 192 0 END SMILES for NP0015056 ((22S,24E)-15α,22-diacetoxy-3β-hydroxylanosta-8,24-dien-26-oic acid)[H]OC(=O)C(=C(/[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]2(C3=C(C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3([H])[H])C([H])([H])[H])\C([H])([H])[H] INCHI for NP0015056 ((22S,24E)-15α,22-diacetoxy-3β-hydroxylanosta-8,24-dien-26-oic acid)InChI=1S/C34H52O7/c1-19(30(38)39)10-12-26(40-21(3)35)20(2)25-18-29(41-22(4)36)34(9)24-11-13-27-31(5,6)28(37)15-16-32(27,7)23(24)14-17-33(25,34)8/h10,20,25-29,37H,11-18H2,1-9H3,(H,38,39)/b19-10+/t20-,25+,26-,27-,28-,29-,32+,33+,34+/m0/s1 Structure for NP0015056 ((22S,24E)-15α,22-diacetoxy-3β-hydroxylanosta-8,24-dien-26-oic acid)3D Structure for NP0015056 ((22S,24E)-15α,22-diacetoxy-3β-hydroxylanosta-8,24-dien-26-oic acid) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C34H52O7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 572.7830 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 572.37130 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2E,5S,6S)-5-(acetyloxy)-6-[(2S,5S,7R,11R,12S,14R,15R)-12-(acetyloxy)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2E,5S,6S)-5-(acetyloxy)-6-[(2S,5S,7R,11R,12S,14R,15R)-12-(acetyloxy)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | C[C@H]([C@H](C\C=C(/C)C(O)=O)OC(C)=O)[C@H]1C[C@H](OC(C)=O)[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C34H52O7/c1-19(30(38)39)10-12-26(40-21(3)35)20(2)25-18-29(41-22(4)36)34(9)24-11-13-27-31(5,6)28(37)15-16-32(27,7)23(24)14-17-33(25,34)8/h10,20,25-29,37H,11-18H2,1-9H3,(H,38,39)/b19-10+/t20-,25+,26-,27-,28-,29-,32+,33+,34+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | QLSUXTCZOZDHKO-AYGDDODCSA-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 | NPA021833 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 58914429 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 127031865 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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