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Showing structure for CHEM040904: (-)-Salsoline
442356 -OEChem-09042100343D 29 30 0 1 0 0 0 0 0999 V2000 2.9003 -1.0723 -0.2314 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8863 1.7005 -0.3828 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2089 -0.3321 -0.0439 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0110 -1.1571 0.2087 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7007 -0.4014 0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6929 1.0080 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9822 1.7847 0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1188 0.9487 0.6528 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1294 -2.3917 -0.6944 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5273 -1.0803 -0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5170 1.7012 -0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7277 -0.3811 -0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7222 1.0080 -0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5630 -1.3352 1.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0441 -1.4933 1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8446 2.6761 0.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2454 2.1195 -0.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9772 0.7885 1.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0618 1.4936 0.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0369 -0.8359 0.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0202 -2.1265 -1.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3690 -3.1426 -0.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1017 -2.8823 -0.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5612 -2.1643 0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5172 2.7878 -0.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6177 1.0638 -0.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9433 -1.9743 1.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7986 -0.4021 1.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4975 -1.8596 0.7861 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 13 1 0 0 0 0 2 26 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 10 2 0 0 0 0 6 7 1 0 0 0 0 6 11 2 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 12 1 0 0 0 0 10 24 1 0 0 0 0 11 13 1 0 0 0 0 11 25 1 0 0 0 0 12 13 2 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 442356 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.36 10 -0.15 11 -0.15 12 0.08 13 0.08 14 0.28 2 -0.53 20 0.36 24 0.15 25 0.15 26 0.45 3 -0.9 4 0.41 5 -0.14 6 -0.14 7 0.14 8 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 donor 1 3 cation 1 3 donor 6 3 4 5 6 7 8 rings 6 5 6 10 11 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <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> 9 > <PUBCHEM_CONFORMER_ID> 0006BFF400000001 > <PUBCHEM_MMFF94_ENERGY> 38.9909 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.467 > <PUBCHEM_SHAPE_FINGERPRINT> 10130415 120 18408323259163992666 10967382 1 18339083799422436813 11132069 177 18341327782242584706 11769659 78 18409443712989136619 12251169 10 18411135792880987714 12382932 28 18270679749326842586 12932764 1 18058739146339901929 13140716 1 18410294709224402714 14144814 61 18411142428394430897 14325111 11 18410298012154862949 15279308 51 18410852161646162638 15442244 35 18410011009660347682 15536298 74 18341615932258018580 15669948 3 18271810171786924559 15775835 57 18340218469631639217 16945 1 18267308637980619069 17804303 29 18270681953009127106 21501502 16 18411138073329319132 21501925 9 18409720764434284754 232386 152 18409732837624459014 2334 1 18338238287696695934 23388829 49 17980194510991812661 23402539 116 18129366151813187965 23463225 33 18408324367434431300 23552423 10 18190466154096173741 23559900 14 18200315391213160222 2748010 2 18410578404672909373 53812654 25 18342734104843326094 63268167 104 18336831982476504657 69090 78 18341327808497665533 7364860 26 18341615949390564392 > <PUBCHEM_SHAPE_MULTIPOLES> 271.39 5.31 2.29 0.77 1.61 0.22 -0.07 0.91 -0.86 -0.43 0.26 0.12 0.13 -0.82 > <PUBCHEM_SHAPE_SELFOVERLAP> 571.46 > <PUBCHEM_SHAPE_VOLUME> 153.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM040904: (-)-Salsoline