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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM024415: (+)-Quebrachidine
6445097 -OEChem-03252317173D 50 55 0 1 0 0 0 0 0999 V2000 0.5428 2.2070 -0.2067 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2214 2.2522 -0.8598 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4512 1.9786 1.4225 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9524 -1.7934 1.2614 N 0 0 2 0 0 0 0 0 0 0 0 0 2.2018 -1.7375 -0.8693 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2376 -0.0334 0.5322 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1342 0.4211 0.1270 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8686 -0.3110 1.4954 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2897 0.8087 -0.3675 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1475 -2.1632 0.0373 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2495 -1.5657 0.2239 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5681 0.1019 1.8878 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8404 -0.5635 -0.8558 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8640 -1.6872 -1.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3872 -2.1218 1.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6796 0.2516 0.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9457 -1.2712 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0104 1.6309 0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1736 -0.7509 -0.5867 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4768 1.3029 0.6846 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2516 -1.1477 -0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4536 -0.6741 -1.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7832 1.3631 0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2640 0.3893 -0.6981 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8029 -0.3099 -1.4589 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0426 3.4231 -0.8076 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5484 -0.0361 2.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4398 0.6107 -1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0499 -3.2555 -0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6930 -2.0952 1.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6010 1.1232 2.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9953 -0.5515 2.6573 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1760 -0.0741 -1.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4186 -2.5258 -1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1660 -1.3585 -2.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9499 -1.9555 1.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4799 -3.1864 0.7833 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9412 -1.9269 -1.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4163 2.4505 0.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0996 2.0729 1.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9692 -1.7002 0.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8315 -1.4236 -1.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4329 2.1813 0.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2799 0.4662 -1.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0752 -0.9426 -2.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1422 0.4843 -1.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7152 0.1842 -1.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1332 3.8199 -1.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5778 4.1832 -0.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0411 3.1684 -0.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 39 1 0 0 0 0 2 18 1 0 0 0 0 2 26 1 0 0 0 0 3 18 2 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 15 1 0 0 0 0 5 11 1 0 0 0 0 5 19 1 0 0 0 0 5 38 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 12 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 13 1 0 0 0 0 7 18 1 0 0 0 0 8 12 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 19 1 0 0 0 0 16 20 2 0 0 0 0 17 21 2 0 0 0 0 19 22 2 0 0 0 0 20 23 1 0 0 0 0 20 40 1 0 0 0 0 21 25 1 0 0 0 0 21 41 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 23 24 2 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6445097 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.68 10 0.27 11 0.37 13 0.14 15 0.41 16 -0.14 17 -0.28 18 0.66 19 0.1 2 -0.43 20 -0.15 21 -0.29 22 -0.15 23 -0.15 24 -0.15 25 0.14 26 0.28 3 -0.57 38 0.4 39 0.4 4 -0.81 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.87 6 0.14 7 0.06 8 0.27 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 1 donor 1 25 hydrophobe 1 3 acceptor 1 4 cation 1 5 cation 1 5 donor 10 4 6 7 8 9 10 11 12 13 14 rings 5 5 6 11 16 19 rings 6 16 19 20 22 23 24 rings 8 4 7 8 10 13 14 15 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 4 > <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> 0062582900000001 > <PUBCHEM_MMFF94_ENERGY> 124.2274 > <PUBCHEM_FEATURE_SELFOVERLAP> 58.04 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18263354819974357621 10756046 5 18197495130111456271 10863032 1 18270118998333496550 10948715 1 18191024504181740941 11315181 36 17822017549493568228 11578080 2 15551956968767964513 12011746 2 18411980294925469278 12173636 292 18334014964808377910 12236239 1 15357966910637358122 12293681 4 18114465673175905571 12403259 415 18202562913144466688 12403814 3 18202006572238352250 12422481 6 18125470620623062059 12788726 201 18335691737679638953 12969540 114 18338218462476337535 13140716 1 17978232990790432762 13224815 77 18334298690954372492 133893 2 16662310807237372018 13944108 23 16245186646195096444 14142880 1 18113612378579248628 16752209 62 18410283709866002347 16945 1 18260555545142963715 17349148 13 18113896095903134998 17357779 13 18342452690281059247 200 152 17346322621779379890 20871999 31 18410293588254041876 22182313 1 18341625784464680886 22393880 68 18341334375582036214 23227448 37 18334584533406992980 23352939 185 18059579143285651433 23402539 116 18264197170487890006 23557571 272 18412548708568096252 23559900 14 18057320802727495192 23566358 2 18201157650466600439 23569914 152 17408231470163764799 2748010 2 18342183223980271014 283562 15 18410291428328525707 2871803 45 18341891904938622054 350125 39 18342463638095077273 465052 167 13254513249164225279 5104073 3 18341334418827011202 9709674 26 18342748394695782086 > <PUBCHEM_SHAPE_MULTIPOLES> 507.5 8.33 2.73 1.37 5.65 1.58 0.27 1.28 -2.95 -2.28 -0.24 -0.43 -0.11 0.68 > <PUBCHEM_SHAPE_SELFOVERLAP> 1158.319 > <PUBCHEM_SHAPE_VOLUME> 262.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM024415: (+)-Quebrachidine