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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM011821: Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, 2-[3-[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]-1-oxopropyl]hydrazide
61916 -OEChem-10101916283D 92 93 0 0 0 0 0 0 0999 V2000 -3.1875 2.4534 -0.8755 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3573 2.8321 0.9403 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1910 -3.9983 -0.9154 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1983 -4.3975 0.4156 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0389 -2.6794 0.5470 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0691 -2.5160 -0.3435 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7485 0.4363 -2.8315 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4166 0.7041 2.8258 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7517 1.9247 1.8596 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1975 2.5886 -1.7641 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0443 0.1268 -1.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8663 0.5453 1.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5271 0.8425 0.8558 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2421 1.4517 -0.7973 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2522 1.1506 -0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8182 1.6187 0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3865 -1.5136 0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7626 -0.8622 -0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1115 -1.2054 -0.9924 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3385 -0.6952 0.9816 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5943 -0.4897 1.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7143 0.2112 -1.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8524 1.2508 -3.5822 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4435 1.2793 -2.9678 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5560 -0.8692 -3.6625 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1949 1.7742 3.6594 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9180 1.1299 2.8968 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5661 -0.6310 3.6178 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9693 2.8161 1.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5563 2.9140 2.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0392 1.3318 3.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7203 2.1556 -3.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0813 3.7779 -1.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 3.1981 -2.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4604 -2.9554 0.7809 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2748 -2.2045 -0.8001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1154 -3.5177 1.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1775 -3.1130 -1.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0506 -3.4387 0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1059 -3.4273 -0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9737 -2.0451 -1.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4091 -1.5659 1.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7987 -0.7995 2.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0552 0.0110 -2.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6113 1.3302 -4.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8116 0.7229 -3.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0375 2.2701 -3.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4684 2.2988 -2.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6179 0.7674 -2.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1561 1.3661 -4.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3223 -0.6268 -4.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7122 -1.4701 -3.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.4833 -3.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0650 2.7878 3.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2695 1.5569 3.6503 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8627 1.7854 4.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2930 0.4537 2.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7442 2.1475 2.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5488 1.0937 3.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2189 -0.5020 4.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9511 -1.4350 3.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6100 -0.9593 3.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2226 3.5111 2.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7917 3.4255 0.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8556 2.1992 1.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3253 3.4832 1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7655 3.6400 2.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6531 2.3630 2.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2142 2.1388 3.9966 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9467 0.7163 3.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1920 0.7541 3.6621 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6876 3.0033 -3.8652 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7682 1.8332 -3.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1031 1.3693 -3.6192 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0923 3.4231 -1.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7300 4.3345 -0.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1894 4.5211 -2.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2245 3.5559 -1.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1426 2.4380 -2.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8381 4.0377 -2.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8507 -3.5633 -0.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1954 -3.0559 1.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7775 -2.7053 0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0491 -2.0581 -1.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7855 -2.9874 2.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2290 -4.5724 1.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6148 -4.0617 -1.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7128 -2.6537 -2.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0764 2.5906 -1.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2850 3.5036 0.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1310 -2.2118 1.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0122 -1.7200 -0.9698 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 89 1 0 0 0 0 2 16 1 0 0 0 0 2 90 1 0 0 0 0 3 39 2 0 0 0 0 4 40 2 0 0 0 0 5 6 1 0 0 0 0 5 39 1 0 0 0 0 5 91 1 0 0 0 0 6 40 1 0 0 0 0 6 92 1 0 0 0 0 7 11 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 12 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 13 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 14 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 15 2 0 0 0 0 11 19 1 0 0 0 0 12 16 2 0 0 0 0 12 20 1 0 0 0 0 13 15 1 0 0 0 0 13 21 2 0 0 0 0 14 16 1 0 0 0 0 14 22 2 0 0 0 0 17 19 2 0 0 0 0 17 21 1 0 0 0 0 17 35 1 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 18 36 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 34 78 1 0 0 0 0 34 79 1 0 0 0 0 34 80 1 0 0 0 0 35 37 1 0 0 0 0 35 81 1 0 0 0 0 35 82 1 0 0 0 0 36 38 1 0 0 0 0 36 83 1 0 0 0 0 36 84 1 0 0 0 0 37 39 1 0 0 0 0 37 85 1 0 0 0 0 37 86 1 0 0 0 0 38 40 1 0 0 0 0 38 87 1 0 0 0 0 38 88 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 61916 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 61 29 99 40 75 62 72 69 58 92 63 5 67 97 8 54 42 7 65 79 37 93 64 71 83 21 57 33 45 82 26 78 24 77 100 6 53 23 3 41 60 91 17 39 96 88 70 48 80 50 43 13 16 49 81 20 25 55 94 12 89 31 35 46 10 95 98 14 38 44 68 28 76 9 47 90 19 85 2 27 18 11 15 84 4 59 32 51 36 87 30 56 86 73 52 22 74 34 66 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 36 1 -0.53 10 0.14 11 -0.14 12 -0.14 13 -0.14 14 -0.14 15 0.08 16 0.08 17 -0.14 18 -0.14 19 -0.15 2 -0.53 20 -0.15 21 -0.15 22 -0.15 3 -0.57 35 0.14 36 0.14 37 0.06 38 0.06 39 0.57 4 -0.57 40 0.57 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.43 6 -0.43 7 0.14 8 0.14 89 0.45 9 0.14 90 0.45 91 0.37 92 0.37 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 donor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 4 10 32 33 34 hydrophobe 4 7 23 24 25 hydrophobe 4 8 26 27 28 hydrophobe 4 9 29 30 31 hydrophobe 6 11 13 15 17 19 21 rings 6 12 14 16 18 20 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 40 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <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> 10 > <PUBCHEM_CONFORMER_ID> 0000F1DC00000001 > <PUBCHEM_MMFF94_ENERGY> 167.8063 > <PUBCHEM_FEATURE_SELFOVERLAP> 62.446 > <PUBCHEM_SHAPE_FINGERPRINT> 10842077 115 18267283465161466374 11059048 146 18197522738097736368 12156800 1 16037261798736898067 14279260 333 17843154479247599942 14918310 93 16743103295883538959 150020 26 18055925294258032811 151778 21 18265071187663199688 15297060 5 18125180456394897744 15406563 228 18264510510692172364 17809404 112 17897693600863349416 17921350 177 17676756566478731478 17974551 9 17988647337348194469 19315092 285 15363842846873978786 20764821 26 17769643531894294082 35225 105 18052526961519955375 463206 1 17843979035057711698 469060 322 16374095017021333325 > <PUBCHEM_SHAPE_MULTIPOLES> 789.74 9.96 5.4 4.34 1.5 3.74 0.19 -4.14 -0.06 -1.59 -0.54 0.74 -3 -1.35 > <PUBCHEM_SHAPE_SELFOVERLAP> 1642.471 > <PUBCHEM_SHAPE_VOLUME> 454.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM011821: Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, 2-[3-[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]-1-oxopropyl]hydrazide
