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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM009393: Phenol, 4,4',4''-(1-methyl-1-propanyl-3-ylidene)tris[2-cyclohexyl-5-methyl-
14228559 -OEChem-10091917043D 104109 0 1 0 0 0 0 0999 V2000 3.4384 3.3980 2.5135 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8655 -5.5266 0.1964 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1135 1.7119 1.9357 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 3.0847 -0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7311 -3.3594 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1916 -0.2692 0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0192 -0.1987 -0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7325 0.1459 -1.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8315 3.3763 -1.7063 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8232 2.3650 -0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5015 -2.7420 1.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2590 -2.8241 -1.3964 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4358 1.5265 -1.2199 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5954 0.0485 -1.6097 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5993 -1.6690 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7631 0.6988 0.8407 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.7060 0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5335 2.3186 0.5742 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2328 -3.1607 0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7813 4.1561 -2.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7647 3.1490 -1.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0075 -2.9558 0.9834 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7659 -3.0376 -1.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1218 3.4444 -2.7706 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5262 -2.4321 -0.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7450 -0.9094 -1.9183 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7531 -2.6197 -0.3472 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8821 0.7542 0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3280 -2.3661 -1.7377 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6881 1.5856 -0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6340 1.4115 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7148 -1.8656 0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7221 0.7159 -0.6577 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7929 0.8945 2.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5163 -2.7593 0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5646 2.5151 1.9538 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3760 -4.2551 0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7608 1.9198 -2.6672 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7729 2.4916 0.6774 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9875 1.6613 1.1704 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6937 1.8025 2.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -4.0544 0.3288 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9329 2.5299 1.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1289 0.1418 3.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9915 -2.5688 0.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6574 3.4322 0.9956 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6573 4.0751 0.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9735 -4.4275 -0.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0806 -0.2574 0.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8464 -0.0522 0.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0865 0.1370 -1.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4180 -0.6210 -1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8985 3.9402 -1.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5865 2.4580 -2.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6634 1.3628 -0.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3062 2.2181 0.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3067 -1.6646 1.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1612 -3.1862 2.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7478 -3.3250 -2.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0481 -1.7525 -1.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7086 2.2730 -0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9542 1.0821 -1.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8213 -0.0752 -2.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7633 -1.9127 -0.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2503 -1.8459 0.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3205 4.2939 -3.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9454 5.1572 -2.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0431 4.0918 -0.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6898 2.5809 -1.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5301 -2.4521 1.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2343 -4.0256 1.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9791 -4.1119 -1.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1196 -2.5907 -2.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9745 2.5047 -3.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7982 4.0613 -3.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4276 -1.3398 -0.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5940 -2.6589 -0.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0909 -0.7500 -2.9458 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5926 -0.6873 -1.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5435 -2.4968 0.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4048 -3.6564 -0.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1916 -3.0198 -1.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5786 -2.6273 -2.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6458 1.2065 -1.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4016 -1.0388 -0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6398 0.0132 -1.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8426 1.9863 -3.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2540 2.8976 -2.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4171 1.1927 -3.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7247 1.9631 3.8529 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6573 -4.9146 0.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0254 3.2325 2.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0284 -0.9388 2.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1681 0.4442 2.9597 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0957 0.3411 4.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5020 -3.5297 0.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4164 -2.1218 -0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2413 -1.9681 1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4256 4.0701 0.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7653 2.9072 1.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9339 4.1103 1.8117 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1899 3.5613 1.9234 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6568 -5.5602 0.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8901 1.6642 1.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 1 36 1 0 0 0 0 1102 1 0 0 0 0 2 37 1 0 0 0 0 2103 1 0 0 0 0 3 40 1 0 0 0 0 3104 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 18 1 0 0 0 0 4 47 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 19 1 0 0 0 0 5 48 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 49 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 28 1 0 0 0 0 7 50 1 0 0 0 0 8 13 1 0 0 0 0 8 51 1 0 0 0 0 8 52 1 0 0 0 0 9 20 1 0 0 0 0 9 53 1 0 0 0 0 9 54 1 0 0 0 0 10 21 1 0 0 0 0 10 55 1 0 0 0 0 10 56 1 0 0 0 0 11 22 1 0 0 0 0 11 57 1 0 0 0 0 11 58 1 0 0 0 0 12 23 1 0 0 0 0 12 59 1 0 0 0 0 12 60 1 0 0 0 0 13 30 1 0 0 0 0 13 38 1 0 0 0 0 13 61 1 0 0 0 0 14 26 1 0 0 0 0 14 62 1 0 0 0 0 14 63 1 0 0 0 0 15 27 1 0 0 0 0 15 64 1 0 0 0 0 15 65 1 0 0 0 0 16 31 2 0 0 0 0 16 34 1 0 0 0 0 17 32 2 0 0 0 0 17 35 1 0 0 0 0 18 31 1 0 0 0 0 18 36 2 0 0 0 0 19 32 1 0 0 0 0 19 37 2 0 0 0 0 20 24 1 0 0 0 0 20 66 1 0 0 0 0 20 67 1 0 0 0 0 21 24 1 0 0 0 0 21 68 1 0 0 0 0 21 69 1 0 0 0 0 22 25 1 0 0 0 0 22 70 1 0 0 0 0 22 71 1 0 0 0 0 23 25 1 0 0 0 0 23 72 1 0 0 0 0 23 73 1 0 0 0 0 24 74 1 0 0 0 0 24 75 1 0 0 0 0 25 76 1 0 0 0 0 25 77 1 0 0 0 0 26 29 1 0 0 0 0 26 78 1 0 0 0 0 26 79 1 0 0 0 0 27 29 1 0 0 0 0 27 80 1 0 0 0 0 27 81 1 0 0 0 0 28 33 1 0 0 0 0 28 40 2 0 0 0 0 29 82 1 0 0 0 0 29 83 1 0 0 0 0 30 33 2 0 0 0 0 30 39 1 0 0 0 0 31 84 1 0 0 0 0 32 85 1 0 0 0 0 33 86 1 0 0 0 0 34 41 2 0 0 0 0 34 44 1 0 0 0 0 35 42 2 0 0 0 0 35 45 1 0 0 0 0 36 41 1 0 0 0 0 37 42 1 0 0 0 0 38 87 1 0 0 0 0 38 88 1 0 0 0 0 38 89 1 0 0 0 0 39 43 2 0 0 0 0 39 46 1 0 0 0 0 40 43 1 0 0 0 0 41 90 1 0 0 0 0 42 91 1 0 0 0 0 43 92 1 0 0 0 0 44 93 1 0 0 0 0 44 94 1 0 0 0 0 44 95 1 0 0 0 0 45 96 1 0 0 0 0 45 97 1 0 0 0 0 45 98 1 0 0 0 0 46 99 1 0 0 0 0 46100 1 0 0 0 0 46101 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14228559 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 18 12 7 33 27 29 19 14 11 23 24 13 9 5 16 15 25 21 6 10 20 2 31 30 32 22 8 17 3 4 28 26 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 38 1 -0.53 102 0.45 103 0.45 104 0.45 13 0.14 16 -0.14 17 -0.14 18 -0.14 19 -0.14 2 -0.53 28 -0.14 3 -0.53 30 -0.14 31 -0.15 32 -0.15 33 -0.15 34 -0.14 35 -0.14 36 0.08 37 0.08 39 -0.14 4 0.14 40 0.08 41 -0.15 42 -0.15 43 -0.15 44 0.14 45 0.14 46 0.14 5 0.14 6 0.29 7 0.14 84 0.15 85 0.15 86 0.15 90 0.15 91 0.15 92 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 donor 1 2 donor 1 3 donor 1 38 hydrophobe 6 16 18 31 34 36 41 rings 6 17 19 32 35 37 42 rings 6 28 30 33 39 40 43 rings 6 4 9 10 20 21 24 rings 6 5 11 12 22 23 25 rings 6 7 14 15 26 27 29 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 46 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 388 > <PUBCHEM_CONFORMER_ID> 00D91C4F00000001 > <PUBCHEM_MMFF94_ENERGY> 129.1055 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.751 > <PUBCHEM_SHAPE_FINGERPRINT> 10581848 31 18342737399616044408 11017883 126 18114472231839451844 11049842 53 18338231687218737928 11093857 51 18195515120408182809 11443803 9 17971461047658222288 11445158 3 18337105653439617142 11763715 3 17255713810218573102 11828042 279 18188196697766790095 12522641 126 18408882953822425574 1361 2 18264497200551169762 14068700 675 18271521979418196027 14955137 171 17273970246739611843 15082195 135 18263361550367289325 15200665 1 17902796593230688749 15219648 65 17974278825545869798 15444296 7 18201146720471697462 15911013 46 18339357466988010131 19315092 285 17846488241474028603 22311459 1 18411132515748445371 23559900 14 18196917895829999049 24771293 8 18270396084571289610 27425 322 16879349129026180148 3504750 166 17257643426891883362 469060 322 17832438492836396960 6703917 75 18196657517100189368 > <PUBCHEM_SHAPE_MULTIPOLES> 929.05 16.66 6.92 2.52 19.53 3.38 0.34 4.8 -8.07 -10.22 -1.15 -0.85 -2.61 -3.36 > <PUBCHEM_SHAPE_SELFOVERLAP> 1991.284 > <PUBCHEM_SHAPE_VOLUME> 510.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM009393: Phenol, 4,4',4''-(1-methyl-1-propanyl-3-ylidene)tris[2-cyclohexyl-5-methyl-
