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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for #
5282146 -OEChem-10091921003D 21 21 0 0 0 0 0 0 0999 V2000 -0.7124 -1.9677 -0.2496 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4041 -1.5928 0.2233 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1630 -0.1791 1.1882 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8644 -0.0784 -1.0713 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3697 0.4053 -0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2097 -0.7018 -0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8918 1.6933 -0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5719 -0.5209 0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2540 1.8741 0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0941 0.7670 0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0568 0.2446 -0.5047 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0038 0.1116 0.4483 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4197 -0.0551 0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2513 2.5674 -0.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6608 2.8769 0.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1543 0.9149 0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3302 0.2350 -1.5573 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7476 0.1177 1.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2344 -1.9532 -0.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8766 -2.4031 0.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1166 -0.2925 0.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 19 1 0 0 0 0 2 8 1 0 0 0 0 2 20 1 0 0 0 0 3 13 1 0 0 0 0 3 21 1 0 0 0 0 4 13 2 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 7 14 1 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 12 2 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5282146 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.53 10 -0.15 11 -0.18 12 -0.14 13 0.71 14 0.15 15 0.15 16 0.15 17 0.15 18 0.15 19 0.45 2 -0.53 20 0.45 21 0.5 3 -0.65 4 -0.57 5 0.03 6 0.08 7 -0.15 8 0.08 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 donor 1 2 donor 1 3 acceptor 1 4 acceptor 3 3 4 13 anion 6 5 6 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 13 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 16 > <PUBCHEM_CONFORMER_ID> 0050996200000001 > <PUBCHEM_MMFF94_ENERGY> 34.9256 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.506 > <PUBCHEM_SHAPE_FINGERPRINT> 11132069 177 18412545383841266409 12032990 46 18339930419181239759 12932764 1 17561357379467471142 13024252 1 14707209894671904101 13581323 91 18411983576438602358 14144814 61 18408321073305272176 14325111 11 18339643343535390172 15219456 202 17845942822785630182 15669948 3 18410012178055112638 16945 1 18337964398249674917 18186145 218 17775290409135017112 19422 9 17967816029066897146 200 152 15791723105602376976 20279233 1 17775562023056609796 20510252 161 18273217495062350625 20645464 45 17989486311896152132 20871998 184 18272371996669884999 23402539 116 18272359893916151687 23463225 33 18188487961142928338 23559900 14 18200035037016750292 2748010 2 17759820147710300933 4175511 318 17822283540411907965 43471831 8 18335137544769349915 474 4 17025450048076769004 6333449 129 18342454820553306421 75552 356 18410013238664114669 77492 1 17676496038010050716 > <PUBCHEM_SHAPE_MULTIPOLES> 244.06 6.67 1.64 0.8 6.14 0.07 -0.02 0.56 -0.86 -1.76 0.02 0.63 -0.01 -0.02 > <PUBCHEM_SHAPE_SELFOVERLAP> 513.128 > <PUBCHEM_SHAPE_VOLUME> 137.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for #<Compound:0xa5311104>