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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM044828: 4,4',4''-(1-methylpropan-1-yl-3-ylidene)tris(2-cyclohexyl-5-methylphenol)
18929383 -OEChem-10101916003D 104109 0 0 0 0 0 0 0999 V2000 5.7276 -2.0516 -1.1360 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0933 3.3850 2.8513 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1135 -4.9433 0.8950 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2511 -0.7283 -0.7745 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6969 -1.0872 -0.8795 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1230 0.4262 0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6926 -1.9332 -0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2148 -0.3164 -2.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9697 0.0173 0.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7356 3.7811 0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3283 -2.3991 0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9766 -0.7306 -0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0584 2.5303 0.6119 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8381 -2.6618 0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5605 1.2396 -0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3546 0.4217 2.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8403 4.5401 -0.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1083 3.4690 -0.5393 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6847 -2.0119 1.7997 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8679 -1.3912 -0.6887 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6224 -0.4100 -0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7223 1.5084 -0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9985 -1.6269 -0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5653 1.9793 0.8594 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3645 1.1647 2.9263 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5275 5.8017 -1.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7861 4.7351 -1.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0934 -1.4363 1.8797 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2220 -0.0368 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1265 -2.0844 -1.7554 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1879 0.2187 1.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0975 -3.1106 -0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9551 2.3710 2.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8922 5.4900 -2.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2425 -0.1599 1.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6101 0.8080 -2.9149 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4074 -1.7269 -1.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7715 2.3964 1.9704 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3074 -3.9213 0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4818 -2.4042 -1.8374 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1483 1.2405 2.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9369 -4.1456 0.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 -2.8233 -2.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8543 -1.0095 2.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3663 -3.3746 -0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2122 1.0008 -4.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2715 -0.0134 -2.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2865 -1.1394 -2.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7902 -0.6649 0.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9223 4.4683 0.9178 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8573 -3.3295 0.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0543 0.9361 -0.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7555 1.9289 -0.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5032 1.1001 1.9366 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9959 -0.4633 2.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1071 4.8148 -0.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5830 3.9065 -1.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0151 2.7575 -1.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7573 2.9941 0.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6085 -2.8865 2.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9713 -1.2741 2.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2132 -1.2709 -1.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7995 -1.8055 -1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3472 0.4784 0.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0466 1.6543 -1.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4003 -0.6481 -0.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4416 1.3412 1.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9192 2.8771 0.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8801 1.4926 3.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1717 0.4799 3.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6484 6.5169 -0.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8917 6.2843 -2.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7301 4.4716 -1.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0369 5.3890 -0.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8084 -2.1871 1.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3596 -1.2297 2.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3142 0.4407 0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6151 0.6319 -0.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7198 2.8402 2.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1701 3.1202 2.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7582 4.8893 -2.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3823 6.4220 -2.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1492 0.7175 1.7022 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2587 -0.1248 0.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5715 1.7744 -2.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6704 0.5326 -2.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8251 -3.1782 -2.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0717 1.1419 3.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5404 -5.1356 0.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5339 -3.8306 -2.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1075 -2.9730 -2.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1826 -2.3451 -3.6053 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8295 -1.3180 1.7489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0622 -0.8283 3.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1612 -1.8497 2.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6775 -4.1565 -0.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1034 -2.8423 0.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4224 -4.1456 0.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8362 1.3051 -4.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3502 0.0787 -4.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8279 1.7796 -4.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2852 -1.3222 -0.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8192 3.1165 3.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9419 -4.6074 1.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 0 1102 1 0 0 0 0 2 38 1 0 0 0 0 2103 1 0 0 0 0 3 39 1 0 0 0 0 3104 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 21 2 0 0 0 0 5 30 1 0 0 0 0 6 22 2 0 0 0 0 6 31 1 0 0 0 0 7 23 2 0 0 0 0 7 32 1 0 0 0 0 8 36 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 49 1 0 0 0 0 10 13 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 10 50 1 0 0 0 0 11 14 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 11 51 1 0 0 0 0 12 21 1 0 0 0 0 12 37 2 0 0 0 0 13 22 1 0 0 0 0 13 38 2 0 0 0 0 14 23 1 0 0 0 0 14 39 2 0 0 0 0 15 24 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 16 25 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 17 26 1 0 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 18 27 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 19 28 1 0 0 0 0 19 60 1 0 0 0 0 19 61 1 0 0 0 0 20 29 1 0 0 0 0 20 62 1 0 0 0 0 20 63 1 0 0 0 0 21 64 1 0 0 0 0 22 65 1 0 0 0 0 23 66 1 0 0 0 0 24 33 1 0 0 0 0 24 67 1 0 0 0 0 24 68 1 0 0 0 0 25 33 1 0 0 0 0 25 69 1 0 0 0 0 25 70 1 0 0 0 0 26 34 1 0 0 0 0 26 71 1 0 0 0 0 26 72 1 0 0 0 0 27 34 1 0 0 0 0 27 73 1 0 0 0 0 27 74 1 0 0 0 0 28 35 1 0 0 0 0 28 75 1 0 0 0 0 28 76 1 0 0 0 0 29 35 1 0 0 0 0 29 77 1 0 0 0 0 29 78 1 0 0 0 0 30 40 2 0 0 0 0 30 43 1 0 0 0 0 31 41 2 0 0 0 0 31 44 1 0 0 0 0 32 42 2 0 0 0 0 32 45 1 0 0 0 0 33 79 1 0 0 0 0 33 80 1 0 0 0 0 34 81 1 0 0 0 0 34 82 1 0 0 0 0 35 83 1 0 0 0 0 35 84 1 0 0 0 0 36 46 1 0 0 0 0 36 85 1 0 0 0 0 36 86 1 0 0 0 0 37 40 1 0 0 0 0 38 41 1 0 0 0 0 39 42 1 0 0 0 0 40 87 1 0 0 0 0 41 88 1 0 0 0 0 42 89 1 0 0 0 0 43 90 1 0 0 0 0 43 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> 18929383 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 37 1 -0.53 10 0.14 102 0.45 103 0.45 104 0.45 11 0.14 12 -0.14 13 -0.14 14 -0.14 2 -0.53 21 -0.15 22 -0.15 23 -0.15 3 -0.53 30 -0.14 31 -0.14 32 -0.14 37 0.08 38 0.08 39 0.08 4 0.43 40 -0.15 41 -0.15 42 -0.15 43 0.14 44 0.14 45 0.14 5 -0.14 6 -0.14 64 0.15 65 0.15 66 0.15 7 -0.14 87 0.15 88 0.15 89 0.15 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 donor 1 2 donor 1 3 donor 1 46 hydrophobe 6 10 17 18 26 27 34 rings 6 11 19 20 28 29 35 rings 6 5 12 21 30 37 40 rings 6 6 13 22 31 38 41 rings 6 7 14 23 32 39 42 rings 6 9 15 16 24 25 33 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 46 > <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> 156 > <PUBCHEM_CONFORMER_ID> 0120D6E700000001 > <PUBCHEM_MMFF94_ENERGY> 284.2214 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.751 > <PUBCHEM_SHAPE_FINGERPRINT> 10006869 2 17632301168385016522 10258939 38 18409164432956940880 10653451 467 18270952565829313601 10974685 15 17975423412269315949 11445158 3 17258480670989215270 12058002 1 17459775668814426027 12422481 6 18192987338912249642 12788726 201 18114759216667663956 15160629 57 17470154221289069480 15200665 1 18194111919921585209 15444296 121 17976541938029138938 15775530 1 17843140116318175638 20600515 1 18269572674657401063 21033648 29 18408322181766121779 22121540 332 18269535183592468837 25223398 141 18118418253709710271 27425 322 17694497045012983893 3493558 16 18335987561852084884 6086070 43 17910957942328087398 > <PUBCHEM_SHAPE_MULTIPOLES> 929.05 11.83 7.21 3.03 6.92 7.2 -1.11 0.09 6.34 -8.03 -2.19 1.56 1.4 4.82 > <PUBCHEM_SHAPE_SELFOVERLAP> 2027.438 > <PUBCHEM_SHAPE_VOLUME> 498.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM044828: 4,4',4''-(1-methylpropan-1-yl-3-ylidene)tris(2-cyclohexyl-5-methylphenol)
