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Showing structure for CHEM025828: 7beta-Stigmasten-3beta-ol
157009917 -OEChem-03242319443D 80 83 0 1 0 0 0 0 0999 V2000 7.8251 1.4826 0.1912 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6294 -0.8374 -0.0952 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5139 -1.7821 -0.5302 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2866 -0.1018 0.3686 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6107 0.6796 -0.0050 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7041 -1.8650 0.3483 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8722 -1.1312 -0.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1693 0.0859 1.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 0.8419 0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5048 -2.9061 0.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6319 -0.3641 -0.5530 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9147 -2.9490 1.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8604 -1.3150 1.1733 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2130 1.3387 1.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1396 0.0009 -1.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1081 -1.0402 -1.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6931 -1.5100 -1.6776 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0376 0.2104 -0.7724 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3286 1.7895 -1.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6123 1.9135 1.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5769 0.8688 0.4948 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5883 -0.2016 0.3896 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8067 -2.4516 1.5727 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0218 0.0532 0.8751 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7391 1.2273 0.1572 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1004 0.8952 -1.3248 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9138 2.5323 0.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8635 -0.4212 -1.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8767 2.0309 -2.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6037 2.9257 1.7302 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2270 -2.2386 -1.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5033 -0.6853 1.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1188 -2.3438 -0.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0040 -0.4913 1.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9431 0.8201 1.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9032 1.5290 -0.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3846 1.4620 1.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2221 -2.7278 1.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7741 -3.8654 0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7372 -1.1512 0.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3584 -3.9399 0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8777 -2.7612 2.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4852 -0.8809 2.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2700 0.5947 2.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5608 2.1400 1.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2941 0.3659 -1.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6849 0.9000 -0.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7567 -0.5879 -1.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7412 -1.9068 -2.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1727 -0.3687 -2.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3547 -2.2428 -2.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7252 -0.5889 -1.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0502 0.9268 -1.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7264 1.4225 -1.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2467 2.2072 -1.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7863 2.6298 -0.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5725 2.7803 0.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0017 2.3032 1.9966 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7617 0.0979 1.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0200 0.7196 0.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6479 -0.4667 -0.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2955 -2.8906 0.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5795 -2.1088 2.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2828 -3.2552 2.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6370 -0.8448 0.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9985 0.2608 1.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1583 1.8893 1.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6881 1.3841 0.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1626 0.7898 -1.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4926 3.3612 -0.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9903 2.4827 -0.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2381 -1.2849 -1.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1873 -0.5556 -2.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7545 -0.4448 -0.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7779 2.2858 -1.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2660 2.9321 -2.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1856 1.7437 -3.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8855 2.2452 2.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1633 3.9280 1.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5137 2.9431 2.3381 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> 157009917 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 75 132 143 169 19 156 142 26 121 175 136 201 134 126 30 39 161 69 65 10 57 122 144 183 33 29 72 61 96 127 180 16 11 100 24 97 105 181 174 18 206 138 66 159 56 203 186 153 115 49 68 182 163 133 135 94 35 8 46 55 22 116 164 74 71 129 154 170 84 165 110 34 3 157 14 53 179 103 77 141 76 152 83 172 102 120 99 185 38 167 93 63 176 205 51 28 140 37 42 112 128 7 6 17 196 193 9 162 41 48 20 101 187 158 54 78 173 109 43 12 92 27 32 202 4 47 130 195 40 52 166 168 119 139 13 44 58 21 124 87 191 80 111 1 150 200 62 45 88 50 23 190 106 117 81 67 79 36 108 5 82 89 204 95 177 197 118 149 192 25 151 73 184 70 137 31 59 207 107 194 90 131 198 91 114 125 104 188 86 60 178 146 148 147 15 145 189 171 64 98 85 113 199 160 123 155 > <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> 095BC7FD00000002 > <PUBCHEM_MMFF94_ENERGY> 90.3473 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.951 > <PUBCHEM_SHAPE_FINGERPRINT> 10674148 151 17822013130225434986 10835480 77 18341332271259161352 11089746 13 18342458093265794407 12236239 1 15338849646383739174 12422481 6 17022902315798479223 12616971 3 15285361746929060150 12778500 126 16732978709431350124 13402501 40 18341895194804722376 14767858 380 15698281122584620303 14856354 85 15140968386917425915 14950920 106 14129356099896198469 14955137 171 10881692329044924111 15142383 8 16515676741539079468 15183329 4 17275380993510174125 15238133 3 17749397000843313350 15289351 153 18342453708890000194 15461852 350 18059856224310111484 16993427 108 13915182286395448385 17780758 139 12324240560296661037 18608769 82 18337678611658835291 18927931 339 11023823947437503977 19304671 126 17904186041960291757 20567600 254 18409441484048777149 20715895 44 18409731768293718108 21033648 144 17917441933847406659 21033648 29 18335718138442726211 21150785 3 16487254387087701085 21279426 13 18339654351647878774 21792965 106 17460306660069406533 21859007 373 18186795851370832196 21968339 14 17775000142423840770 23559900 14 18264789708819504694 23569914 152 16479118847240920292 249057 25 16443919395622294047 2748736 6 18260550021836302165 2838139 119 18131636660093217705 335352 9 17775010107591694460 393628 179 18129930274040402872 404807 78 12966836992445135732 4169191 19 18342747351003184240 437795 83 17917716802806123289 439807 62 11455903450556125917 5104073 3 18186810149101111899 54039377 194 11743834802974887509 56616090 46 18409169943637695722 59755656 215 18343589517075319804 6004065 56 17274533338801513560 636775 8 9943535145943467264 6371009 1 18335135388938451397 7226269 152 18271813453458320368 999808 66 7925920282954435128 > <PUBCHEM_SHAPE_MULTIPOLES> 611.52 18.41 3 1.72 1.35 0.47 -0.37 -13.7 -3.84 2.28 1.02 1.36 -0.13 1.95 > <PUBCHEM_SHAPE_SELFOVERLAP> 1260.714 > <PUBCHEM_SHAPE_VOLUME> 349 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM025828: 7beta-Stigmasten-3beta-ol
