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Showing structure for CHEM027716: (-)-Pyrifolidine
579923 -OEChem-03242309313D 60 64 0 1 0 0 0 0 0999 V2000 -3.7738 -0.5751 -0.3987 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9430 -2.7194 0.0911 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2696 2.0932 -0.1933 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0775 -0.0953 1.4000 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.9469 -1.5192 0.1735 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8380 -0.0246 0.8495 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1800 0.6211 0.4724 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6552 0.4543 -0.9885 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5480 -1.4090 0.1861 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9540 -0.1794 2.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4924 -1.0144 -1.4378 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0698 -1.5309 -1.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4392 -0.0233 2.7081 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1474 0.8835 -1.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4398 0.7073 0.5242 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8610 1.3836 -1.9325 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4356 0.4321 1.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0339 0.2562 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4616 -0.1995 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6966 2.0698 0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3337 1.2138 -3.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7116 -2.6747 0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7567 0.2412 -0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9928 2.5210 0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0152 1.6130 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9371 -3.9695 0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9763 -0.7610 -1.8004 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1445 2.2049 0.9261 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1753 1.6907 0.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9773 -2.2261 0.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5832 -1.1519 2.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3906 0.5899 2.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1446 -1.6607 -0.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8280 -1.1833 -2.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4003 -1.0163 -1.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0470 -2.5817 -1.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6122 0.9443 3.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7930 -0.8152 3.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2256 1.9753 -0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5842 0.6091 -2.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9873 2.4306 -1.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7867 1.1848 -1.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0581 -0.1121 2.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4557 1.4919 1.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1790 -0.8104 -0.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0285 0.7163 -0.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0817 2.7769 0.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3864 1.4572 -3.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1228 0.2274 -3.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7786 1.9178 -3.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2071 3.5854 0.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4105 -4.0671 -0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6355 -4.8083 0.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2381 -4.0348 0.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0540 -1.0914 -2.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.1666 -2.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7410 -1.5306 -1.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3102 1.2255 1.3859 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1045 2.5921 0.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7359 2.9022 1.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 27 1 0 0 0 0 2 22 2 0 0 0 0 3 25 1 0 0 0 0 3 28 1 0 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 4 17 1 0 0 0 0 5 9 1 0 0 0 0 5 19 1 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 29 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 9 12 1 0 0 0 0 9 30 1 0 0 0 0 10 13 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 18 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 26 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 579923 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 14 10 13 9 3 12 19 5 6 1 7 18 16 4 20 15 11 17 8 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.36 13 0.27 15 -0.14 17 0.27 19 0.12 2 -0.57 20 -0.15 22 0.57 23 0.08 24 -0.15 25 0.08 26 0.06 27 0.28 28 0.28 3 -0.36 4 -0.81 47 0.15 5 -0.48 51 0.15 6 0.14 7 0.27 9 0.3 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 21 hydrophobe 1 3 acceptor 1 4 cation 5 4 6 7 10 13 rings 5 5 6 9 15 19 rings 6 15 19 20 23 24 25 rings 6 4 7 8 14 17 18 rings 6 6 7 8 9 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 28 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 4 > <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> 0008D95300000002 > <PUBCHEM_MMFF94_ENERGY> 121.4424 > <PUBCHEM_FEATURE_SELFOVERLAP> 51.354 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18341888546401102345 10863032 1 18271810073587972582 11370993 70 18341616967033842518 11578080 2 17631467811216309000 11640471 11 17676776464898540820 121448 382 18272089379120986635 12236239 1 17967245408391595104 12553582 1 18050285074723508003 12788726 201 17972615543119399691 13134695 92 16009012974487197220 13140716 1 17908412899295405403 13224815 77 17989484113057519345 13583140 156 17845927533440644970 13617811 41 18339643335700777989 13726171 33 18123777462383956032 13965767 371 17825100407302771340 14294032 229 18265608794070623613 14747281 78 17060349542894602352 14790565 3 18339936926416052217 14955137 171 17241055288710817608 15324884 4 17345181393366146088 16752209 62 18338786905745469683 16945 1 18412269470857610866 17349148 13 18409721889467887598 17357779 13 17845083150906401927 17980427 23 18335696178665611412 20600515 1 18270948133185888712 20645477 70 15625932110668248925 20691752 17 18340480072100457573 20715895 44 17607794007801278277 21033648 29 17560504197346943032 21033650 10 17987542362516970900 21133410 230 12168509156142943446 21756936 100 16881357915274263356 22182313 1 17918004904974997351 23402539 116 18341887485459511404 23419403 2 17130989939774385346 23493267 7 18411416237086938866 23557571 272 18273219724171235460 23559900 14 18201444636661811782 23598288 3 18116164439604303651 2748010 2 17693929005511740691 3052486 1 18410851079620287579 350125 39 17979640030787778145 469060 322 18337687398971674811 474 4 17023191582146512684 57527295 17 16844457028807622013 > <PUBCHEM_SHAPE_MULTIPOLES> 548.66 8.28 2.96 2.22 1.77 2.27 -0.58 -3.75 -0.38 3.58 -0.1 -2.38 -0.55 -0.98 > <PUBCHEM_SHAPE_SELFOVERLAP> 1200.196 > <PUBCHEM_SHAPE_VOLUME> 298.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM027716: (-)-Pyrifolidine