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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM044210: 2,2,4,4,6,6,8,8,10,10,12,12-dodecamethyl-3,5,7,9,11-pentaoxa-2,4,6,8,10,12-hexasilatridecane
7875 -OEChem-10101915363D 67 66 0 0 0 0 0 0 0999 V2000 0.5239 -2.2825 -1.3579 Si 0 0 0 0 0 0 0 0 0 0 0 0 -1.3183 -2.3633 1.2207 Si 0 0 0 0 0 0 0 0 0 0 0 0 2.9141 -0.2485 -0.9960 Si 0 0 0 0 0 0 0 0 0 0 0 0 -3.0346 0.2578 0.7800 Si 0 0 0 0 0 0 0 0 0 0 0 0 2.7383 1.6638 1.5233 Si 0 0 0 0 0 0 0 0 0 0 0 0 -1.9767 2.3693 -1.3329 Si 0 0 0 0 0 0 0 0 0 0 0 0 -0.0468 -2.0184 0.1919 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6643 -1.1062 -1.7120 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6097 -1.3620 0.8517 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2964 0.6087 0.3025 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0593 1.0203 -0.3466 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2961 -3.9942 -1.4739 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8701 -2.2054 -2.6185 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8398 -4.1637 1.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7801 -2.1018 3.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6684 0.9295 -2.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2682 -1.4266 -0.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8495 1.0600 2.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8436 0.4045 0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0179 0.8775 2.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2376 2.1198 2.5614 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4593 3.2501 0.8152 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4285 2.3844 -2.5301 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3855 2.3720 -2.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0420 3.9549 -0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1065 -4.1000 -0.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5500 -4.7683 -1.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7062 -4.1632 -2.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3625 -1.2292 -2.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4816 -2.3615 -3.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6195 -2.9759 -2.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1859 -4.3726 0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0010 -4.8296 1.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6547 -4.3919 1.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4115 -1.0829 3.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6176 -2.2690 3.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0235 -2.7962 3.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9276 1.6626 -2.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5171 1.4674 -1.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0225 0.3778 -3.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8953 -2.0989 0.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6207 -2.0336 -1.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1204 -0.8724 -0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8054 1.0451 2.7942 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1821 2.1017 2.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4491 0.5293 3.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0014 -0.0157 -0.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4791 -0.1386 0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1601 1.4515 0.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6366 -0.0585 3.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9385 0.6597 2.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2640 1.5495 3.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8149 1.2287 3.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5124 2.8290 3.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4645 2.5780 1.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3797 3.0437 0.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7463 3.7247 0.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6934 3.9570 1.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4560 1.4575 -3.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3758 2.4841 -1.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3414 3.2237 -3.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3021 1.4578 -2.9272 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3568 3.2290 -3.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4815 2.4318 -1.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9763 4.0130 0.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2081 3.9934 0.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9805 4.8304 -0.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 7 1 0 0 0 0 2 9 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 10 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 11 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7875 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 46 18 48 63 49 5 27 41 54 44 10 32 57 42 60 39 26 38 24 8 12 43 30 3 16 7 58 40 47 56 28 11 13 37 61 31 51 52 21 35 23 36 55 22 45 19 25 50 2 59 33 34 20 15 62 53 64 4 9 17 14 29 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 0.76 10 -0.59 11 -0.59 12 -0.08 13 -0.08 14 -0.08 15 -0.08 16 -0.08 17 -0.08 18 -0.08 19 -0.08 2 0.76 20 -0.08 21 -0.08 22 -0.08 23 -0.08 24 -0.08 25 -0.08 3 0.76 4 0.76 5 0.54 6 0.54 7 -0.59 8 -0.59 9 -0.59 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 0 > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <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> 00001EC300000001 > <PUBCHEM_MMFF94_ENERGY> -6.5427 > <PUBCHEM_FEATURE_SELFOVERLAP> 0 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18199487522479673005 12633257 1 18269574770131839434 12788726 201 17822292460805559289 14114207 22 16886345020422819474 14251757 17 17686357377279351230 14251764 3 18339069406849988392 17921350 177 18335685170738271800 19930381 70 17846500322726103265 20764821 26 18059302053676161264 238 59 18126545852505697621 3187 122 17975693106325092427 35225 105 18121192502135786000 3524813 1 18340779156031508316 469060 322 17408781659769049510 > <PUBCHEM_SHAPE_MULTIPOLES> 594.42 7.23 5.3 3.38 1.72 1.7 -0.48 -3.8 -0.94 -1.32 0.75 0.38 -0.36 3.24 > <PUBCHEM_SHAPE_SELFOVERLAP> 1021.484 > <PUBCHEM_SHAPE_VOLUME> 396.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM044210: 2,2,4,4,6,6,8,8,10,10,12,12-dodecamethyl-3,5,7,9,11-pentaoxa-2,4,6,8,10,12-hexasilatridecane
