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Showing structure for CHEM005505: DODECYL LACTATE
22692 -OEChem-10091915303D 48 47 0 1 0 0 0 0 0999 V2000 4.8369 -0.2378 -0.2010 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4059 0.1245 -0.2565 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2011 1.5566 0.2869 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6570 -0.3993 -0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9641 0.3721 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4065 0.4544 0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2538 -0.4476 -0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1003 -0.3143 -0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5248 0.3899 0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1508 0.5449 0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8125 -0.4139 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4252 -0.2642 -0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0840 0.4249 0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6874 0.5618 0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3317 -0.4342 -0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0456 0.3870 -0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1742 -0.5737 -0.3549 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2077 -1.7309 0.6281 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6439 -0.8070 -1.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6333 -1.2560 0.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9421 0.8353 1.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0008 1.1970 -0.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4183 0.8524 1.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4358 1.3175 -0.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2689 -0.9370 -1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2458 -1.2462 0.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0658 -1.1700 0.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0980 -0.7237 -1.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5035 1.2187 -0.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5356 0.8386 1.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1665 0.9359 1.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1172 1.4071 -0.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8392 -1.2336 0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7908 -0.8764 -1.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4549 -1.1445 0.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4206 -0.6542 -1.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0935 1.2102 -0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0985 0.9215 1.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6918 1.4174 -0.6489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7129 0.9338 1.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3660 -1.2071 0.6968 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2297 0.1839 0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3611 -0.9252 -1.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0600 -0.9197 -1.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3173 -1.3675 1.6563 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2941 -2.3312 0.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0641 -2.3836 0.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1035 -0.4626 -0.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 48 1 0 0 0 0 3 16 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 7 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 22692 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 76 17 117 84 92 74 121 102 58 40 41 122 22 42 81 55 16 96 46 107 19 60 86 70 66 44 49 30 68 103 64 38 7 99 100 87 120 98 95 75 25 21 34 18 91 110 45 89 72 51 116 47 5 23 10 128 61 73 24 9 52 129 115 11 35 97 85 80 39 8 54 56 109 119 15 71 79 62 50 48 108 78 113 2 125 27 57 53 106 94 14 88 69 111 59 118 43 105 101 4 36 32 123 130 31 3 124 112 114 90 65 82 6 33 29 93 63 77 127 12 126 20 104 67 26 28 83 37 13 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 7 1 -0.43 14 0.28 16 0.66 17 0.34 2 -0.68 3 -0.57 48 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 15 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 1 > <PUBCHEM_CONFORMER_ID> 000058A400000001 > <PUBCHEM_MMFF94_ENERGY> 3.7401 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.305 > <PUBCHEM_SHAPE_FINGERPRINT> 11315181 36 17989491845032452011 11638347 137 18408887313014147346 13885169 127 18334858295249881885 14123256 10 14908183045265100299 14251764 18 17988646281139440355 14251764 46 17775567537246089062 14428016 248 10953460704949909623 15510794 2 18114186341841868115 155225 1 10159687007577689162 20621476 8 18113898256514265071 21095086 128 18334574647003869211 21150785 3 8286200548151807725 21315763 28 18411700980581344633 21362267 20 18410292558613125219 21362267 313 15410347537685171503 22224240 67 17822009826667876291 232437 2 18411700994051627039 23521765 1 18342176670208174533 23581129 1 18409449189051203597 28498 318 18260547805411312599 33684 2 18410855460133436547 5283156 175 18410856551055136236 59682541 35 11672058658248939535 67123 10 18342176679035440519 8209 1 18410575089306225365 > <PUBCHEM_SHAPE_MULTIPOLES> 352.82 35.54 1.03 0.65 32.2 0.11 0.01 4.22 0.01 -1.71 0.13 -0.15 0.04 -0.31 > <PUBCHEM_SHAPE_SELFOVERLAP> 645.63 > <PUBCHEM_SHAPE_VOLUME> 224.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM005505: DODECYL LACTATE
