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Showing structure for CHEM018437: (1S,9R)-beta-Hydrastine
656743 -OEChem-10091913263D 49 53 0 1 0 0 0 0 0999 V2000 0.1345 1.2787 0.4258 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4247 2.4388 -0.6641 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0249 0.9003 0.2717 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3326 1.9391 -0.2171 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6085 3.0023 -0.0158 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7346 -0.4592 -0.0657 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4664 -2.3031 -0.3919 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.7041 -0.8433 -0.4242 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1900 -0.1597 0.6231 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1556 -0.4308 -0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1894 -2.9513 0.7087 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0994 -1.3318 0.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7048 -2.7486 0.6532 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6330 -0.4458 0.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5574 0.8695 -0.5861 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7454 -2.9340 -1.6825 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3152 0.7284 0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4329 -0.9332 0.5126 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8733 1.2275 -0.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3654 1.8290 0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7852 0.3510 0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3165 -1.6465 0.5465 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6848 0.7730 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7027 -1.6354 0.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3824 -0.4327 0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7889 2.2242 -0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3384 2.3388 0.7158 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2136 -0.6450 -1.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3980 -0.4684 -1.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1348 -0.3530 1.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8113 -2.5634 1.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9622 -4.0245 0.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1320 -3.0341 1.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1398 -3.4106 -0.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8678 1.5766 -1.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5383 -4.0091 -1.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0838 -2.5251 -2.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7793 -2.7962 -2.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1689 -1.6173 0.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8221 -2.5821 0.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2565 -2.5686 0.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4476 2.3856 -1.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0388 2.9565 0.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1417 1.9541 1.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3393 3.4318 0.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3224 2.0125 0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8676 0.1636 -2.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8851 -1.6119 -1.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3066 -0.6303 -1.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 20 1 0 0 0 0 2 19 1 0 0 0 0 2 26 1 0 0 0 0 3 21 1 0 0 0 0 3 26 1 0 0 0 0 4 23 1 0 0 0 0 4 27 1 0 0 0 0 5 20 2 0 0 0 0 6 25 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 9 14 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 18 2 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 17 2 0 0 0 0 14 22 1 0 0 0 0 15 19 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 20 1 0 0 0 0 17 23 1 0 0 0 0 18 21 1 0 0 0 0 18 39 1 0 0 0 0 19 21 2 0 0 0 0 22 24 2 0 0 0 0 22 40 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 656743 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 3 2 4 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.43 10 -0.14 11 0.27 12 -0.14 13 0.14 14 -0.14 15 -0.15 16 0.27 17 0.09 18 -0.15 19 0.08 2 -0.36 20 0.63 21 0.08 22 -0.15 23 0.08 24 -0.15 25 0.08 26 0.56 27 0.28 28 0.28 3 -0.36 35 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 5 -0.57 6 -0.36 7 -0.81 8 0.41 9 0.42 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 5 1 9 14 17 20 rings 5 2 3 19 21 26 rings 6 10 12 15 18 19 21 rings 6 14 17 22 23 24 25 rings 6 7 8 10 11 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 28 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 000A056700000001 > <PUBCHEM_MMFF94_ENERGY> 104.4277 > <PUBCHEM_FEATURE_SELFOVERLAP> 56.095 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 17688030134557209243 10906281 52 18197795322729469281 11578080 2 17344050025680995520 12107183 9 18117547436242961842 12788726 201 17988081058948197736 13402501 40 18409729521999370693 13944108 23 17763176943625220981 14341114 176 18408046216984259313 14790565 3 18337674088124712473 15099037 51 18412262822132334839 15183329 4 18410292484404943209 15196674 1 18410291436459296874 15927050 60 18408040693525396563 1601671 61 18410009897179434952 16087824 20 18265616481191683869 17349148 13 12679466421163110762 20775438 99 16620061279099162519 21033648 144 18334282176705211549 21033648 29 18059841900615272104 21133410 127 17680417047248391421 21133410 171 17186381183831083554 21236236 1 18411980299975044143 21267235 1 18411145731725681794 21279426 13 18412829075290042844 21307412 95 17845394180033528006 21421861 104 17822835504223731578 22393880 68 18410294739853929154 23559900 14 18342736347491825968 3004659 81 18335422353294160104 3298306 158 18342179938146141423 335352 9 18410573968530816446 34934 24 18410849997520624738 350125 39 18338517542929766667 3680242 22 18188202092557255370 4017518 198 17274825732113274814 4073 2 18041283274658759754 4214541 1 18408603677858323257 474 4 18269834229834249179 5104073 3 18261668259605462906 5265222 85 18265909110709470686 59755656 215 18339366249683979534 6138700 20 18268712701761495998 6287921 2 17681838745255986540 6328613 192 18335709351203577572 70251023 43 17481692479004514015 > <PUBCHEM_SHAPE_MULTIPOLES> 536.03 13.24 3.32 0.95 2.74 0.34 0.24 -6.46 1.03 -1.12 0.13 0.28 0.42 1 > <PUBCHEM_SHAPE_SELFOVERLAP> 1198.85 > <PUBCHEM_SHAPE_VOLUME> 286.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM018437: (1S,9R)-beta-Hydrastine