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Showing structure for BMDB0063601 (Aldrin)
12310947 -OEChem-10091901283D 26 29 0 1 0 0 0 0 0999 V2000 1.1715 -2.7655 0.6636 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1715 2.7660 0.6619 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2648 0.0002 0.7217 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2879 0.0009 2.8075 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1987 -1.7144 -2.4615 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1987 1.7128 -2.4626 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7823 -0.7939 0.6749 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7823 0.7943 0.6744 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6914 -1.1274 0.2676 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6914 1.1276 0.2669 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0072 -1.1251 -0.2190 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0071 1.1250 -0.2198 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4829 0.0003 1.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0677 -0.0005 -1.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9657 -0.6708 -1.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9658 0.6700 -1.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2219 -0.6724 0.5774 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2218 0.6729 0.5769 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9710 -1.1669 1.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9710 1.1679 1.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0708 -2.1395 -0.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0707 2.1391 -0.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2746 -0.0007 -1.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0062 -0.0006 -1.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9181 -1.3140 1.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9181 1.3147 1.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 13 1 0 0 0 0 4 13 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 19 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 20 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 12 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 16 2 0 0 0 0 17 18 2 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 12310947 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.29 10 0.43 11 0.14 12 0.14 13 0.58 17 -0.29 18 -0.29 2 -0.29 25 0.15 26 0.15 3 -0.29 4 -0.29 5 -0.14 6 -0.14 9 0.43 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 7 7 8 11 12 14 17 18 rings 7 7 8 9 10 13 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 6 > <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> 00BBD9A300000001 > <PUBCHEM_MMFF94_ENERGY> 106.9417 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.171 > <PUBCHEM_SHAPE_FINGERPRINT> 10863032 1 18119240671327585658 10948715 1 15697989782015003779 11578080 2 17757272579178956572 12326174 3 17988641856954223986 12423570 1 12843814384200495910 12524768 44 17773873104229040103 13132413 78 17967808310857997356 144361 1 18122095149568515213 14817 1 17184199876881441388 15881359 60 17327114080616860410 16945 1 18266432408854551195 20511035 2 18120657091512497544 23419403 2 16161802187971770012 23559900 14 16189190765444678534 2748010 2 18055633906707858017 430814 3 17608101071532982069 5084963 1 17458901651691005921 5845 1 16083862331321276044 7364860 26 18408887330119780379 81228 2 16048464314679948822 > <PUBCHEM_SHAPE_MULTIPOLES> 381.65 3.8 2.31 2.27 2.5 0 -0.58 0 0.77 -1.07 -0.23 -1.43 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 809.019 > <PUBCHEM_SHAPE_VOLUME> 212.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0063601 (Aldrin)