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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM045535: 3,3-bis[(dimethylvinylsilyl)oxy]-1,1,5,5-tetramethyl-1,5-divinyltrisiloxane
6453911 -OEChem-10101916303D 61 60 0 0 0 0 0 0 0999 V2000 -0.0938 -0.0593 0.1717 Si 0 0 0 0 0 0 0 0 0 0 0 0 1.9196 1.1941 2.2564 Si 0 0 0 0 0 0 0 0 0 0 0 0 -2.7668 -1.3104 1.2954 Si 0 0 0 0 0 0 0 0 0 0 0 0 -1.5636 1.9168 -1.8054 Si 0 0 0 0 0 0 0 0 0 0 0 0 2.0370 -2.0362 -1.0624 Si 0 0 0 0 0 0 0 0 0 0 0 0 0.6677 0.2857 1.6161 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3368 -1.1396 0.4419 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7111 1.3471 -0.4817 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0055 -0.7287 -0.8908 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6319 3.0265 1.9332 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0404 0.9436 4.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9952 0.0311 0.8136 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4451 -1.1666 3.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2446 1.0789 -1.9272 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6110 1.5389 -3.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0672 -3.6485 -0.9942 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3123 -2.0653 0.3212 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5159 0.7060 1.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5154 -2.9528 0.9562 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8152 3.7329 -1.6903 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9160 -1.9454 -2.6725 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0515 1.2644 0.4001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4139 -3.6243 -0.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9117 4.4282 -0.5526 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2591 -0.8172 -3.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5401 3.2281 0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4590 3.6241 2.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7090 3.3561 2.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1082 1.2447 4.6044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8560 1.5401 4.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2257 -0.1087 4.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7617 0.0975 1.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5248 -0.2235 -0.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5145 1.0091 0.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7287 -1.9264 3.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3721 -1.3009 3.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0354 -0.1817 3.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6259 1.2110 -2.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9749 1.5522 -1.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1627 0.0036 -1.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3822 1.9970 -3.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1424 1.9257 -4.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4866 0.4592 -3.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3062 -3.6731 -1.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5656 -3.7545 -0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7325 -4.5062 -1.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 -1.8702 1.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1511 -1.4045 0.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7358 -3.0749 0.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0883 -0.0317 2.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0812 -3.3877 1.7737 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8898 4.2563 -2.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1659 -2.8999 -3.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0284 0.9472 0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5470 2.0361 -0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8924 -4.5921 -0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8631 -3.2394 -1.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0614 5.5026 -0.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8462 3.9593 0.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7796 -0.8613 -4.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0373 0.1655 -2.8986 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 6 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 2 18 1 0 0 0 0 3 7 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 3 19 1 0 0 0 0 4 8 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 20 1 0 0 0 0 5 9 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 5 21 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 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 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 22 2 0 0 0 0 18 50 1 0 0 0 0 19 23 2 0 0 0 0 19 51 1 0 0 0 0 20 24 2 0 0 0 0 20 52 1 0 0 0 0 21 25 2 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6453911 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 24 25 18 7 6 11 16 14 22 15 21 19 12 10 8 2 13 3 23 20 9 17 5 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 37 1 1.19 10 -0.08 11 -0.08 12 -0.08 13 -0.08 14 -0.08 15 -0.08 16 -0.08 17 -0.08 18 -0.38 19 -0.38 2 0.69 20 -0.38 21 -0.38 22 -0.3 23 -0.3 24 -0.3 25 -0.3 3 0.69 4 0.69 5 0.69 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.59 60 0.15 61 0.15 7 -0.59 8 -0.59 9 -0.59 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 12 > <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> 00627A9700000001 > <PUBCHEM_MMFF94_ENERGY> 12.8208 > <PUBCHEM_FEATURE_SELFOVERLAP> 0 > <PUBCHEM_SHAPE_FINGERPRINT> 11578080 2 18341629095731582537 12160290 23 17749954354306719861 12788726 201 17751384827355624815 133893 2 17274239683186683746 14251757 17 18051408466147247768 14863182 85 17266390527475086983 15420108 30 17185028913577189309 17980427 23 17904468955528895347 20691752 17 18188504591088065346 23419403 2 18272370815274140970 23557571 272 18040432196053925055 23598288 3 17683759467768711448 238 59 17843649284727714588 35225 105 17317004058409795977 376196 1 17262658471245726896 469060 322 17405662297788820503 5845 1 14443403721953397265 81228 2 17822583702849065909 9981440 41 17623235690481750552 > <PUBCHEM_SHAPE_MULTIPOLES> 582.08 6.62 4.88 4.1 0.08 1.03 0.51 -2.31 0.52 -3.08 -1.49 2.13 1.16 4.65 > <PUBCHEM_SHAPE_SELFOVERLAP> 1035.576 > <PUBCHEM_SHAPE_VOLUME> 374.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM045535: 3,3-bis[(dimethylvinylsilyl)oxy]-1,1,5,5-tetramethyl-1,5-divinyltrisiloxane
