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Showing structure for CHEM016552: Alinidine
36354 -OEChem-09292109543D 30 31 0 0 0 0 0 0 0999 V2000 0.5813 1.5489 2.4680 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7222 -1.2839 -2.1968 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4965 -0.3931 0.4202 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6414 1.3223 -0.6544 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8840 -0.3180 0.3025 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6875 0.1569 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9634 1.7741 -0.9649 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8138 0.6693 -0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7615 0.1827 0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4959 -1.6120 1.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3473 1.0919 0.9878 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4096 -0.1617 -1.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1813 -2.7761 0.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5847 1.6581 0.6813 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6470 0.4047 -1.3831 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2345 1.3145 -0.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8757 -3.5786 0.5144 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1244 1.8305 -2.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1688 2.7501 -0.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4793 1.0809 0.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4285 0.1630 -1.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8132 1.8309 -0.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2311 -1.5285 2.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4636 -1.7861 1.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8951 -3.0193 -0.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0563 2.3688 1.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1668 0.1478 -2.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1980 1.7555 -0.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0307 -4.4288 -0.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6010 -3.4023 1.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 22 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 13 17 2 0 0 0 0 13 25 1 0 0 0 0 14 16 2 0 0 0 0 14 26 1 0 0 0 0 15 16 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 36354 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 18 16 7 14 12 15 13 17 11 6 4 8 5 10 9 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.18 10 0.51 11 0.18 12 0.18 13 -0.29 14 -0.15 15 -0.15 16 -0.15 17 -0.3 2 -0.18 22 0.4 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.52 30 0.15 4 -0.82 5 -0.7 6 0.55 7 0.37 8 0.25 9 0.1 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 17 hydrophobe 1 4 donor 4 3 4 5 6 cation 5 4 5 6 7 8 rings 6 9 11 12 14 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <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> 00008E0200000001 > <PUBCHEM_MMFF94_ENERGY> 64.0626 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.371 > <PUBCHEM_SHAPE_FINGERPRINT> 1 1 18262794068985993831 12138202 97 18266467683642583654 12326174 3 17987506035704231759 12423570 1 9284821766230979794 12500047 106 18263365948882954588 12716301 132 18194675101861042458 13132413 78 17401477148579910508 13134695 92 17479696491684704229 13294875 104 18199727198876720474 13380537 58 18190182471717184990 13464514 151 18123195601688965156 13538477 17 16879349124119101257 13583140 156 17911508016175225784 13898156 1 17098602772294951546 14817 1 11194139925634373606 15852999 172 18342466975453101110 16945 1 17560806519509514180 18186145 218 18341344322135560061 18410436 195 17544179489931364343 20645476 183 18187927347725497608 21524375 3 18200300125965395157 23402539 116 18264200473333298837 23419403 2 17695115180620759711 23493267 7 18268155443040408760 23526113 38 18201451288954340306 23557571 272 17834127711684481660 25 1 18060148638605681589 2748010 2 18190202202602225163 298252 57 17822302313597835792 3071541 158 17684080284429464511 430814 3 16877941671920965808 6442390 28 18337407027479857467 7364860 26 18119802517653915767 77492 1 14692310455031267048 81228 2 17689994961207725923 > <PUBCHEM_SHAPE_MULTIPOLES> 338.65 4.56 2.95 1.83 2.69 3.12 0.15 -3.18 -1.52 -0.58 0.94 -0.66 -0.21 0.78 > <PUBCHEM_SHAPE_SELFOVERLAP> 695.391 > <PUBCHEM_SHAPE_VOLUME> 195.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM016552: Alinidine
