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Showing structure for CHEM006130: ISOAMBRETTOLIDE
5355293 -OEChem-09042104313D 46 46 0 0 0 0 0 0 0999 V2000 -2.4070 -1.5989 -0.1352 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5092 0.1466 1.3705 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5419 2.2828 0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7646 3.0640 -0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5530 2.6386 -1.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 2.8573 1.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6223 -3.2930 -0.4806 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9393 2.0142 -0.7926 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1115 -3.0481 -0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5002 -2.0927 -0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3381 1.4533 1.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4378 -2.6025 0.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2342 -0.8540 -0.9711 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9887 0.4985 -0.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9636 -2.5221 0.8754 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3371 1.1747 0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3057 0.1817 -0.7968 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6059 -0.3004 0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3303 1.2108 0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9737 2.5052 1.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5324 4.1348 -0.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2438 2.7949 -1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1585 2.3469 -1.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6783 3.7285 -1.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2097 3.0809 2.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5412 3.5953 1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9089 -3.6427 -1.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8529 -4.1153 0.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6095 2.4658 -1.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3324 2.2970 0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1443 -2.3117 -1.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3819 -3.9830 -0.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5490 -2.3992 -0.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3632 -1.8451 0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5505 0.6957 1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8723 1.3803 2.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1189 -3.3033 1.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0299 -1.6170 1.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2515 -0.4301 -0.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2030 -1.1324 -2.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3396 0.2102 -1.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0169 0.2097 -1.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3961 -3.4987 0.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3430 -2.2380 1.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2001 1.8382 0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1418 0.1110 -1.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 18 1 0 0 0 0 2 18 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 6 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 8 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 11 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 14 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 12 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 13 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 16 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 15 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 17 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 18 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 17 2 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5355293 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.43 11 0.14 13 0.14 14 0.06 15 0.28 16 -0.29 17 -0.29 18 0.66 2 -0.57 45 0.15 46 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 1 1 2 acceptor > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0051B71D00000001 > <PUBCHEM_MMFF94_ENERGY> 9.9277 > <PUBCHEM_FEATURE_SELFOVERLAP> 5.074 > <PUBCHEM_SHAPE_FINGERPRINT> 10759866 29 18040157331923433092 12038231 1 17834112322494465046 12156800 1 15397303146053989686 12539773 59 16838804297959147129 12596599 1 17560806489391898567 13122387 1 18410858754510522180 13402501 40 18410857697843046356 14114207 22 15802077051797763873 1420 336 16754938958186985574 14251705 54 17472139947608995385 14251740 79 17835285231462207958 14251745 187 18341330097573017560 14251757 17 13065648496147225172 14931854 50 17689154509026943118 15635459 17 18411131441937062229 17093844 170 18338787927895120432 18219364 16 18339093669173010787 19930381 70 18338794503669028343 20621476 13 18411412878184856996 20765182 40 18411135810883958402 21141583 151 17765713525249537462 23590187 86 18340770463228847058 238 59 18267840861906816863 2803657 2 16607450459952920238 3524813 1 18127136492128937922 5282274 181 17979092791808765027 5283178 26 17912115968099193726 58250162 1 16608559871501555706 59345606 82 18411138047607118086 > <PUBCHEM_SHAPE_MULTIPOLES> 358.69 5.47 5.06 1.19 0.34 0.82 0.14 -0.72 -1.07 -0.97 0.62 0.12 -0.16 1.49 > <PUBCHEM_SHAPE_SELFOVERLAP> 681.716 > <PUBCHEM_SHAPE_VOLUME> 217.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM006130: ISOAMBRETTOLIDE
