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Showing structure for CHEM042897: Veratrine
5380394 -OEChem-10101914483D 91 97 0 1 0 0 0 0 0999 V2000 2.0487 0.7643 -0.8760 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2074 2.5642 -1.6240 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5546 0.8531 -2.5685 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9390 1.9779 -0.1389 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0335 1.7574 -1.5143 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5059 -0.1567 -0.2818 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5611 2.2658 1.8159 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3971 0.3425 1.8707 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1294 -2.0911 -1.3637 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3596 -1.5318 -0.3822 N 0 0 1 0 0 0 0 0 0 0 0 0 0.9411 0.2672 -0.0747 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6530 -0.6070 0.9810 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1900 1.4724 0.5467 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6590 1.9931 -0.6300 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2518 0.6713 -1.1855 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7495 0.4220 1.3543 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0944 -0.3674 -1.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2563 0.7345 -0.0689 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5405 0.1987 -0.4199 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1487 2.4488 1.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 1.6890 2.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5898 1.3313 -0.2152 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2739 -1.8824 0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7060 3.0580 -0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9255 2.5538 0.4725 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1394 -0.4007 -0.6152 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7768 -1.0657 2.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7527 -1.7605 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8302 0.7500 0.5643 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2146 -0.9962 -1.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4129 -0.5078 -0.1785 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9251 1.8198 0.7589 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6151 -1.1310 0.5764 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8754 -2.7190 -1.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0237 -3.4072 -0.3433 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1416 -2.3967 -0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4013 -1.0870 -0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5454 -4.0670 0.9535 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7796 -0.6997 -0.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6080 0.1323 -1.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1748 -1.1671 0.9064 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3897 -2.0253 1.8469 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4901 1.1028 1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5330 0.0011 1.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3500 -0.6153 -1.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4729 -1.2964 -0.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2247 -0.1488 0.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5953 3.1426 1.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6633 3.0714 0.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0164 2.3712 2.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7512 1.4078 3.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7196 -2.1574 -0.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1705 -2.7488 0.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0497 3.5148 -1.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2249 3.8724 0.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6346 3.3886 0.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0495 -0.4207 -1.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3741 -1.6309 2.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3138 -0.2480 2.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0302 -1.7190 1.8033 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3293 -1.9637 0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9881 -2.5747 -0.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5288 -0.7110 -2.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4754 -1.7962 -1.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7815 -0.1828 -1.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5060 3.4323 -1.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7469 1.1613 -3.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5237 1.9569 -0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5749 2.5569 -1.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3897 2.1085 -0.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7094 1.4646 1.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5353 2.7186 1.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4442 -0.4164 0.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3401 -1.3551 1.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0674 -3.4499 -1.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2185 -2.4403 -2.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1747 3.0719 2.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1462 1.1380 2.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4219 -4.2040 -0.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9357 -2.8408 0.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5998 -2.1245 -1.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0991 -3.3494 1.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3793 -4.5583 1.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7918 -4.8320 0.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6059 0.3240 -0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7267 -0.3795 -2.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1235 1.0976 -1.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1733 -0.9038 1.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0236 -2.8451 2.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5048 -2.4800 1.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0799 -1.4379 2.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 18 1 0 0 0 0 2 14 1 0 0 0 0 2 66 1 0 0 0 0 3 15 1 0 0 0 0 3 67 1 0 0 0 0 4 18 1 0 0 0 0 4 68 1 0 0 0 0 5 22 1 0 0 0 0 5 69 1 0 0 0 0 6 26 1 0 0 0 0 6 37 1 0 0 0 0 7 25 1 0 0 0 0 7 77 1 0 0 0 0 8 29 1 0 0 0 0 8 78 1 0 0 0 0 9 37 2 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 12 16 1 0 0 0 0 12 23 1 0 0 0 0 12 27 1 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 13 43 1 0 0 0 0 14 15 1 0 0 0 0 14 24 1 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 16 21 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 26 1 0 0 0 0 19 22 1 0 0 0 0 19 30 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 25 1 0 0 0 0 22 29 1 0 0 0 0 23 28 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 26 28 1 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 31 33 1 0 0 0 0 31 65 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 33 36 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 34 35 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 35 36 1 0 0 0 0 35 38 1 0 0 0 0 35 79 1 0 0 0 0 36 80 1 0 0 0 0 36 81 1 0 0 0 0 37 39 1 0 0 0 0 38 82 1 0 0 0 0 38 83 1 0 0 0 0 38 84 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 40 85 1 0 0 0 0 40 86 1 0 0 0 0 40 87 1 0 0 0 0 41 42 1 0 0 0 0 41 88 1 0 0 0 0 42 89 1 0 0 0 0 42 90 1 0 0 0 0 42 91 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5380394 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 6 3 9 5 4 8 1 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 33 1 -0.56 10 -0.81 11 0.28 14 0.28 15 0.28 18 0.56 2 -0.68 22 0.28 25 0.28 26 0.28 29 0.28 3 -0.68 30 0.27 31 0.27 34 0.27 37 0.71 39 -0.12 4 -0.68 40 0.14 41 -0.29 42 0.14 5 -0.68 6 -0.43 66 0.4 67 0.4 68 0.4 69 0.4 7 -0.68 77 0.4 78 0.4 8 -0.68 88 0.15 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 23 1 1 acceptor 1 10 cation 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 40 hydrophobe 1 42 hydrophobe 1 5 acceptor 1 5 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 5 11 13 14 15 17 rings 6 10 19 22 29 30 31 rings 6 10 31 33 34 35 36 rings 6 14 15 19 22 24 25 rings 8 1 11 12 13 16 18 20 21 rings 8 1 11 12 16 18 23 26 28 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 42 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 14 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <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> 0052192A00000002 > <PUBCHEM_MMFF94_ENERGY> 177.8352 > <PUBCHEM_FEATURE_SELFOVERLAP> 117.941 > <PUBCHEM_SHAPE_FINGERPRINT> 10076449 9 18201727275664330230 11181472 205 10663824101182323258 11456790 92 17632029611210310707 11621639 254 17386301977362428556 117089 54 18340215175635063631 11991303 11 14924528402435669370 12422481 6 11815080892890495159 12633257 1 15338836517048153005 1361 4 18338518535041689230 13631057 29 18408884031563869359 13673619 4 18272087227410936620 13690498 29 17967245400044266989 13782708 43 18412260649300921706 13811026 1 18272081721030747962 13911987 19 15068620496313819249 13914758 101 8430312433767149652 14068700 675 18408325505574774397 14705955 166 16773250517854132315 14856354 85 18343022172600111271 14950920 106 17203333368571479299 14955137 171 18272653497596097941 15064981 113 13912863346365211146 15064986 96 17132123433151823717 15183329 4 18261112946752940786 15238133 3 11239994594746923826 15361156 5 18040444282709626781 15911013 46 18410571803762596619 18608769 82 18412261731690663606 19302320 297 11095884912382259251 20105231 36 17275392002202457366 20156587 191 9942993039471563144 208703 8 18337952424123985911 21033648 29 14764084341484846713 21130935 74 18340483345562343778 21223535 225 15141236568885888511 21298829 104 10159703490474845070 21814621 53 17202484395265634482 23522609 53 18117307833214013452 23559900 14 18271799112446948017 23569914 152 12976651100037410978 23569943 247 17833274117643271018 24771750 20 18198344160312685548 2747138 104 17704070673565506096 3383291 50 18342735243079309742 3418910 222 18131635595838946264 397830 11 18059844104587752384 4169191 19 12391498811643864522 439807 62 18335701662916627615 484989 97 18340773732126240378 5028188 123 18410865347971234892 5104073 3 17989487450289534401 57527295 17 15791993590385505397 6009941 240 18059859415565809545 6081469 158 18411978079618961471 6691757 9 14261344765402073469 9896288 288 18058736788735549377 9962374 69 17845641677159605383 999808 66 18060421308973314934 > <PUBCHEM_SHAPE_MULTIPOLES> 806.54 20.68 3.56 1.7 23.66 1.06 -0.24 16.67 -0.01 -5.47 -0.39 0.62 -0.24 -0.45 > <PUBCHEM_SHAPE_SELFOVERLAP> 1761.85 > <PUBCHEM_SHAPE_VOLUME> 430.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM042897: Veratrine
