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Showing structure for CHEM025939: 24-Ethyllathosterol
157009937 -OEChem-03242319083D 80 83 0 1 0 0 0 0 0999 V2000 8.2649 0.6661 -0.6840 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3398 -0.0337 0.5054 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6309 -1.1368 0.9769 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6433 0.3766 0.5501 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9936 0.5532 -0.2547 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6054 -0.4399 1.2999 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0029 -1.0073 0.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2507 1.3227 0.9249 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6413 1.5432 0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2009 -2.4164 0.8434 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8230 -0.7552 -0.0724 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6343 -1.9804 1.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9130 0.2078 0.8673 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8061 1.7411 0.3303 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5951 -0.0588 -1.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0854 -1.9699 -0.6557 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6564 -2.0343 -0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2501 -0.6590 -0.6285 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7188 0.8310 -1.7573 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2253 1.8378 -0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9992 0.5360 -0.0448 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1104 -0.6457 1.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9876 1.6447 1.3944 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4746 -0.0488 0.9676 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6642 0.2122 -0.5504 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9402 1.0568 -0.8607 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6259 -1.1202 -1.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2527 0.3199 -0.5803 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9399 2.4038 -0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7080 -0.9466 -2.8532 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7984 -1.0084 2.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8980 0.4184 1.6209 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4394 -0.2105 2.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3276 1.3893 2.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3685 2.1571 0.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5046 1.7222 -0.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0556 2.4707 0.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1532 -3.2034 1.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1729 -2.8176 -0.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9269 -0.9286 1.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2776 -2.3456 0.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9656 -2.4371 2.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9575 0.2425 -0.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8732 1.6367 1.4213 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2911 2.6906 0.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3363 -0.0743 -1.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1478 0.8309 -1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1693 -0.9362 -1.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5950 -2.8839 -0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1177 -1.9698 -1.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1745 -3.0016 -0.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8043 -1.5772 -0.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2494 -0.6033 -1.7238 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9734 0.1459 -2.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6196 0.7372 -2.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3492 1.8504 -1.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2029 2.1152 -1.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7630 2.6541 0.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1825 0.3723 1.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0881 -1.6635 0.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0731 -0.7439 2.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7958 1.6915 2.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9644 2.1002 1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2882 2.3036 0.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2492 -0.7476 1.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6319 0.8601 1.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7476 -0.1675 -0.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8297 0.8271 -0.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9257 1.2996 -1.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4195 -1.7962 -1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6796 -1.6340 -1.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3482 -0.5840 -1.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1095 0.9593 -0.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3387 0.0360 0.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1400 2.2934 0.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9829 2.9202 -0.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7215 3.0555 -0.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9519 -0.2399 -3.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5327 -1.9071 -3.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6936 -0.5927 -3.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 67 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 2 15 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 32 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 5 19 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 33 1 0 0 0 0 7 17 2 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 12 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 16 1 0 0 0 0 11 18 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 13 43 1 0 0 0 0 14 20 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 18 21 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 21 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 22 24 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 24 25 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 68 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 69 1 0 0 0 0 27 30 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 30 78 1 0 0 0 0 30 79 1 0 0 0 0 30 80 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 157009937 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 107 21 68 23 19 42 92 16 113 74 81 76 27 96 83 8 38 28 93 71 37 30 111 20 86 36 128 3 44 35 95 33 12 105 25 75 2 46 80 103 79 43 106 48 29 87 14 41 85 56 109 101 24 88 112 47 4 18 124 15 78 72 73 9 7 121 134 32 52 69 31 34 77 10 45 70 67 97 59 39 49 126 54 11 58 119 64 129 132 61 26 84 22 40 133 66 65 51 131 102 50 63 57 100 98 118 90 115 108 123 94 60 117 114 62 82 5 89 17 53 110 130 6 55 125 122 13 127 91 116 99 120 104 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.68 16 0.14 17 -0.29 21 0.28 3 0.14 4 0.14 51 0.15 67 0.4 7 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 1 donor 1 23 hydrophobe 1 30 hydrophobe 3 26 28 29 hydrophobe 5 2 3 6 10 12 rings 6 13 22 24 25 26 27 hydrophobe 6 2 3 4 7 8 9 rings 6 4 5 7 11 16 17 rings 6 5 11 14 18 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 4 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> -1 > <PUBCHEM_CONFORMER_ID> 095BC81100000001 > <PUBCHEM_MMFF94_ENERGY> 93.2683 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.847 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 14345792743462922933 10554248 39 18187367623604083750 10625338 86 16153704332077970924 10835480 77 18260551112736681755 11089746 13 18060706108650156624 11135609 187 18411697673277172363 11578821 258 17677623119529714948 12011746 2 18408045108439247689 12107698 1 17561367279009016473 12236239 1 17418099801950558138 12838862 33 18412819210430685080 13690498 29 17987785420218916527 13782708 43 13254793530118999593 14028597 1 12973874901496105436 14117953 113 18260839198348504412 14444916 359 10665218229696380264 14767858 380 18272930539949982459 14856354 85 16271929324893122821 14931854 50 18271255958287632592 15131766 46 16663479851045556924 15142383 8 17167864171389006780 15183329 4 17918273143347499343 15238133 3 14562530678236622726 15276724 80 18191865614320981773 15461852 350 18060423529714071452 15510800 12 13973672984702946381 15849732 13 18113622308574986493 18681886 176 17417802972354981659 20511986 3 18335979852533604666 20715895 44 18186807993422563140 21033648 144 17749102267455949683 21033648 29 17531246205162636209 21150785 3 17632577149623574193 21298829 104 18334017164079942869 21859007 373 17168133538309617812 23559900 14 18269557294115926504 23576562 1 18190179177630289333 249057 3 17847056706096619389 255183 451 17841722812156549606 2838139 119 18335139808464690217 3009799 131 18413671313707339873 335352 9 18341058463289353318 34797466 226 14692571044426043160 3633792 109 18411705344056900232 404807 78 14907892829856078036 4098825 35 18411696552448872837 4325135 7 18131914857735503341 465052 167 9871753481630714176 504579 68 17632296765769062217 563151 97 18266180539715237569 58902169 19 18059853995407104036 5937810 71 18338798893770131393 59755656 215 18335702719393783616 6004065 56 18059009600884523848 6009941 240 17386012801224596984 6081469 158 18040437664670997230 7226269 152 15213013847973117501 999808 66 12391518602578441629 > <PUBCHEM_SHAPE_MULTIPOLES> 611.52 21.49 2.16 1.58 8.09 0.16 -0.68 -7.73 -8.92 -0.3 0.23 2.28 0.34 -0.43 > <PUBCHEM_SHAPE_SELFOVERLAP> 1259.95 > <PUBCHEM_SHAPE_VOLUME> 350.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM025939: 24-Ethyllathosterol
