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Showing structure for CHEM045078: α-hydro-ω-tetradecoxy-poly(oxyethylene)
16491 -OEChem-10101916083D 52 51 0 0 0 0 0 0 0999 V2000 7.0147 0.0768 0.1759 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3126 1.4929 -0.5608 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7689 -0.5118 -0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0538 0.2312 0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4923 0.2428 0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3647 -0.4662 -0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7578 -0.5536 -0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6110 0.3488 0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0666 0.1643 0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9169 -0.3142 -0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3158 -0.6648 -0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1934 0.4981 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6219 0.0797 0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4702 -0.2311 -0.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8706 -0.7012 -0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7052 0.6192 -0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2184 -0.5985 -0.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3981 0.2874 0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7704 -1.4942 0.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7723 -0.6960 -1.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0351 1.2217 -0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0514 0.4061 1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4881 0.4380 1.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4770 1.2158 -0.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4132 -1.4405 0.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3583 -0.6650 -1.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7413 -0.7641 -1.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7358 -1.5234 0.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5371 1.3382 -0.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6452 0.5128 1.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0670 0.4198 1.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1109 1.1109 -0.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0106 -1.2815 0.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8476 -0.5359 -1.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2929 -0.9568 -1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2932 -1.5919 0.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2554 0.7496 1.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1194 1.4475 -0.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6248 1.0381 -0.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6746 0.3397 1.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4191 -0.4836 -1.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5587 -1.1730 0.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8630 -0.9104 -1.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9023 -1.6510 0.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8007 0.8631 0.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6606 1.5556 -0.6651 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6066 0.0797 -0.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2203 -0.8063 -1.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2837 -1.5423 0.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3797 0.5520 1.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3425 -0.2109 -0.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0797 2.0371 -0.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 52 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 6 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 16491 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 93 92 73 44 11 30 75 67 99 50 54 104 47 106 13 76 57 34 35 17 95 27 66 53 72 46 105 70 96 48 24 15 33 78 41 29 19 2 61 58 60 100 68 23 91 56 16 40 22 39 12 37 25 45 82 85 90 63 9 88 79 38 74 64 101 49 51 55 65 71 69 59 42 18 14 102 103 31 4 89 83 81 52 43 26 94 107 5 98 97 21 87 62 7 36 32 28 77 80 20 84 3 86 8 10 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 6 1 -0.56 15 0.28 17 0.28 18 0.28 2 -0.68 52 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 15 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 16 hydrophobe 1 2 acceptor 1 2 donor > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0000406B00000001 > <PUBCHEM_MMFF94_ENERGY> 4.44 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.301 > <PUBCHEM_SHAPE_FINGERPRINT> 11315181 36 18272092704000700051 14123256 10 18411699876500137611 14251764 18 17561086891291462314 14251764 46 18410573985151464131 15510794 2 18408045108561326891 155225 1 18334296496775171844 16120349 18 18410011070455067284 21095086 128 12031789158167108245 21362267 2 17968084386987763948 21362267 313 18042115462593971736 22224240 67 17240202145324362810 232437 2 16415478251210650575 23521765 1 18342175561595065195 23581129 1 18409448085244615011 246663 6 13039187013488526419 335352 9 17989485234349789407 33684 2 18411699876479058162 67123 10 18410855464423129095 8209 1 18201719552643257946 > <PUBCHEM_SHAPE_MULTIPOLES> 358.69 41.11 0.88 0.66 7.82 0.09 0 7.61 4.15 -0.81 0.07 -0.04 0.02 -0.37 > <PUBCHEM_SHAPE_SELFOVERLAP> 641.738 > <PUBCHEM_SHAPE_VOLUME> 232.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM045078: α-hydro-ω-tetradecoxy-poly(oxyethylene)