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Showing structure for T3D0953: Debacarb
62208 -OEChem-10171908323D 40 41 0 0 0 0 0 0 0999 V2000 -4.2490 -0.3095 0.0182 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8374 0.2567 0.0048 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7006 0.5178 0.0188 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6346 -1.3362 0.0204 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3692 -0.6705 0.0052 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8497 1.4995 -0.0076 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5330 0.8360 0.0073 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7386 -0.5989 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0137 0.7658 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8844 0.6077 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4511 0.4478 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1026 0.5324 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6337 -0.5009 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7301 -1.5806 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8552 -0.3301 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3517 1.1947 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0563 -1.1360 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3637 0.2266 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5135 -0.1174 0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9821 -0.5830 -0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2270 0.2781 -0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8217 -1.5205 0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5019 1.0735 0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4816 1.1141 -0.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1118 1.1728 0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1048 1.1865 -0.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5891 -1.1161 -0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5979 -1.1769 0.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8415 -0.9703 0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8491 -0.9766 -0.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4889 -2.6375 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6010 2.2510 -0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2540 1.8131 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8625 -1.8654 -0.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4041 0.5414 -0.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9634 -1.1753 -0.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9851 -1.2625 0.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2557 0.8863 0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2339 0.9722 -0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1295 -0.3380 -0.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 2 20 1 0 0 0 0 3 15 1 0 0 0 0 3 19 1 0 0 0 0 4 19 2 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 22 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 10 1 0 0 0 0 7 19 1 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 8 14 2 0 0 0 0 9 16 2 0 0 0 0 11 13 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 15 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 17 1 0 0 0 0 14 31 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 18 1 0 0 0 0 16 32 1 0 0 0 0 17 18 2 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 62208 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 35 10 6 26 53 47 5 44 43 24 25 1 20 32 18 41 23 45 29 51 50 12 48 9 13 34 14 55 37 52 16 4 39 40 30 33 15 54 28 22 19 8 42 38 49 36 27 46 11 7 31 2 21 17 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.56 10 0.25 11 0.28 12 0.28 13 0.28 14 -0.15 15 0.28 16 -0.15 17 -0.15 18 -0.15 19 0.78 2 -0.56 20 0.28 22 0.27 3 -0.43 31 0.15 32 0.15 33 0.37 34 0.15 35 0.15 4 -0.57 5 0.03 6 -0.57 7 -0.49 8 -0.15 9 0.23 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 donor 1 7 donor 5 5 6 8 9 10 rings 6 8 9 14 16 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <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> 3 > <PUBCHEM_CONFORMER_ID> 0000F30000000003 > <PUBCHEM_MMFF94_ENERGY> 36.4323 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.665 > <PUBCHEM_SHAPE_FINGERPRINT> 10050765 1 18050286973393639689 10299344 5 18202001036668858671 11315181 36 18272937133863894841 13533116 47 17704072855440995094 13885169 127 18335701620837249581 14123256 10 18113617885444350113 14251764 18 18273501169183609977 14251764 46 18410573989446418435 15419008 47 17385715907642997829 15510794 2 18260834813582832523 16120349 18 18336545014521900844 21267235 1 18411421691531770228 21315763 28 18412545410302225121 22224240 67 17458344156557242235 232437 2 18413108377978776095 23521765 1 18342176674603388065 249057 3 16008753537330599471 28498 318 18409729547848139839 33684 2 18410573985156725907 4073 2 18041002907520114202 4325135 7 18343582945680320535 5283156 175 18060702779992362643 59755656 520 18114456842734265731 67123 10 18411136953123453223 8209 1 18409448090293923813 > <PUBCHEM_SHAPE_MULTIPOLES> 393.75 31.13 1.21 0.59 66.85 0.1 0 1.93 -0.43 -2.03 0 -0.02 0 -0.03 > <PUBCHEM_SHAPE_SELFOVERLAP> 811.208 > <PUBCHEM_SHAPE_VOLUME> 227.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D0953: Debacarb