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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM026142: 24-alpha-Methyllophenol
157009971 -OEChem-03242318213D 80 83 0 1 0 0 0 0 0999 V2000 7.9617 -0.5318 -0.5856 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6937 -0.3443 0.4860 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0379 0.8338 -0.1899 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1986 -0.5205 -0.3407 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7202 -0.5990 0.0918 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1489 -0.0296 0.0607 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5280 0.8046 0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3972 0.7653 -0.2743 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1372 -1.6462 -0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3782 -1.7642 0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8194 2.0445 0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2597 1.5032 0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4198 -1.7357 -0.6984 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9433 0.7573 -0.1078 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7295 1.9223 0.4966 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2476 -0.7799 0.8003 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5408 -0.3534 2.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2322 1.8738 0.4468 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8539 -0.8916 1.6113 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9314 -1.7576 -0.5098 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5695 -0.4224 -0.8764 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6242 -0.0917 0.6796 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5756 2.0824 -0.5663 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3493 -2.2159 0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1374 -0.0176 -0.7637 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5546 0.5909 -0.8926 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.6669 -0.2441 -0.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5067 2.0509 -0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0572 0.3936 -0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7335 -1.6769 -0.7379 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0750 0.7287 -1.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1748 -0.5334 -1.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2420 -0.2367 -1.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2031 0.9406 -1.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3397 -1.6902 -1.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6039 -2.5272 0.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 -1.9682 1.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7338 -2.6518 -0.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7109 2.8627 -0.5277 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5554 2.4370 1.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7118 1.8051 1.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8454 1.9495 -0.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2066 -1.6237 -1.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0200 -2.7133 -0.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2020 0.6538 0.9536 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0351 2.8765 0.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0546 1.9399 1.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0422 -0.8260 1.8748 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0699 0.4773 2.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9315 -1.2833 2.4554 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5052 -0.2777 2.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7251 2.8001 0.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1939 -0.2588 2.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8716 -0.7345 1.9789 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6057 -1.9335 1.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3640 -2.5526 -1.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1891 -2.0288 0.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4697 -0.2506 -1.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6074 0.8985 1.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3295 -0.6746 1.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2967 2.3163 -1.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6685 2.0373 -0.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2652 2.9151 0.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2413 -2.2793 -0.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5892 -2.8527 0.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3108 -2.6682 0.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4557 0.5817 -1.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1390 -1.0089 -1.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3211 -1.2529 -1.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7869 0.6152 -1.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4293 -0.3160 0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3937 2.5958 -0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4723 2.1233 0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6363 2.5749 -0.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3605 0.5638 -1.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0824 1.3525 0.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8079 -0.2507 0.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5634 -2.2284 -0.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8218 -2.2370 -0.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8826 -1.6810 -1.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 69 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 17 1 0 0 0 0 3 7 1 0 0 0 0 3 11 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 10 1 0 0 0 0 4 32 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 5 19 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 6 33 1 0 0 0 0 7 18 2 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 39 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 20 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 21 1 0 0 0 0 14 23 1 0 0 0 0 14 45 1 0 0 0 0 15 18 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 22 1 0 0 0 0 16 24 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 21 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 58 1 0 0 0 0 22 25 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 64 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 67 1 0 0 0 0 25 68 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 70 1 0 0 0 0 27 29 1 0 0 0 0 27 30 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> 157009971 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 7 66 14 96 78 40 89 72 68 37 42 9 43 104 87 45 70 27 21 84 58 13 59 102 76 36 97 4 55 10 81 2 90 22 39 1 18 56 53 83 26 98 71 49 41 31 91 15 5 29 24 60 33 80 19 12 57 48 38 32 100 82 28 35 61 34 103 25 105 74 62 88 69 47 50 64 92 86 11 23 79 44 16 65 30 93 6 73 3 94 46 67 51 20 77 63 17 85 75 52 8 99 54 95 101 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.68 15 0.14 18 -0.29 21 0.28 3 0.14 4 0.14 52 0.15 69 0.4 7 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 1 donor 1 24 hydrophobe 1 28 hydrophobe 3 27 29 30 hydrophobe 5 16 22 25 26 27 hydrophobe 5 2 3 6 11 12 rings 6 2 3 4 7 9 10 rings 6 4 5 7 8 15 18 rings 6 5 8 13 14 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 8 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 095BC83300000007 > <PUBCHEM_MMFF94_ENERGY> 96.2332 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.871 > <PUBCHEM_SHAPE_FINGERPRINT> 10299344 5 18060138735128203655 106641 1 11887949952026415454 10835480 77 18335703896684801632 11135609 127 18042127733907101460 11578080 2 13552627117688680580 11719270 70 18273493455438696870 12011746 2 18407763634042752960 12107698 1 15841554072126992464 12166972 35 17418092126591001120 12236239 1 17346605166387381896 12516196 113 18202561783029945513 12838862 33 18337938056587247632 13073987 5 8502387627990459686 13668630 136 17918277545303862887 14170010 4 18411418427726013756 14294032 229 16414375364208118537 14856354 85 16128654172602221605 14933364 13 18409728465848775101 15082195 135 18335709385748458508 15131766 46 16518237650692527284 15183329 4 18410008819770378401 15198563 99 17895472519004218221 15247644 1 16200156478628836542 15439362 3 18120374525704888516 15461852 350 18341897428878540055 1577012 14 17967807207694681553 15849732 13 18343301479203952079 16087824 20 18337954481914578093 16090146 7 17168723950357853985 18681886 176 18343577451984599953 20028762 73 18131632257504371886 21033648 29 18115581686041678328 21150785 3 18409448085740441741 21267235 1 18343586230713168869 21792934 111 18341322332878788656 221357 26 18413390917432233928 22224240 67 9727633904288400005 23559900 14 18339640156638456592 23576562 1 18189057671343115455 249057 3 18413389851742196543 255183 451 17913497840063991142 3004659 81 18334573546795870289 3009799 131 18260547822923497621 335352 9 18411139147023638190 350125 39 18410013217310909260 3633792 109 18343023280707071777 4073 2 18041283273909972242 4098825 35 18412542107503665951 4325135 7 17988925561076672023 4340502 62 9367345933692403104 484989 97 18339646753950803307 54039377 194 18130504250145381839 59755656 215 18334295344505208747 59755656 520 17168140165687242211 6009941 240 17386011697671365283 6081469 158 17676485021598343182 6691757 9 15357707388230222961 > <PUBCHEM_SHAPE_MULTIPOLES> 611.52 22.97 2.21 1.06 23.09 0.23 -0.35 0.2 7.52 -0.77 0.1 -0.16 -0.16 0.33 > <PUBCHEM_SHAPE_SELFOVERLAP> 1262.792 > <PUBCHEM_SHAPE_VOLUME> 349.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM026142: 24-alpha-Methyllophenol
