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Showing structure for CHEM028691: Artonin B
11964501 -OEChem-03252300373D 67 71 0 1 0 0 0 0 0999 V2000 0.3325 -0.3600 0.4902 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3656 -0.5427 0.3509 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3859 3.7029 0.1765 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1752 3.7447 0.0712 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3837 -0.1435 0.0388 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5426 -2.4347 1.3590 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2326 -2.7501 0.8979 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0824 1.5236 -0.2572 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9466 2.3955 0.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6224 1.6818 0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9993 0.0978 0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5214 0.3446 0.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7485 -0.4722 0.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8877 1.7254 0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8418 0.3395 0.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3754 2.4819 0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0251 -0.3981 0.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0881 1.5674 -1.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2568 0.2555 0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3077 1.6467 0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6732 0.0623 0.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1171 2.3848 0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1673 -0.6742 0.3597 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7023 -1.8087 1.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9744 -1.8893 0.5393 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5939 2.3155 0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6988 1.5674 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1022 -1.9978 0.7892 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8719 -2.5639 1.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 1.0134 -2.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4279 -0.3521 1.5292 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3500 -0.5574 -0.9682 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1205 2.0734 -2.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9096 -2.5832 -0.7969 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7954 -3.4489 -1.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6684 -4.1071 -2.6704 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0298 -3.8402 -0.5575 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0110 1.9717 0.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 3.3308 -0.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1927 2.6811 1.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0883 -2.1920 1.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7875 -2.2361 1.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6575 3.3929 0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6661 2.0589 0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8344 -3.5976 1.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6814 -0.0294 -2.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9837 1.6202 -2.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0083 1.0191 -3.5306 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4338 -1.4429 1.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9345 0.0457 2.4242 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4656 -0.0010 1.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3741 -1.6504 -0.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3781 -0.2006 -1.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7892 -0.3250 -1.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1152 2.1012 -3.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9959 2.4721 -1.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0267 -2.3496 -1.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2899 4.1294 -0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0813 -0.6092 0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7301 -3.3514 1.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9228 -2.3860 0.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7477 -3.8055 -3.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6497 -5.1963 -2.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5117 -3.8323 -3.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2530 -3.2411 0.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9079 -3.7573 -1.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9491 -4.8848 -0.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 15 1 0 0 0 0 2 19 1 0 0 0 0 2 21 1 0 0 0 0 3 16 2 0 0 0 0 4 22 1 0 0 0 0 4 58 1 0 0 0 0 5 23 1 0 0 0 0 5 59 1 0 0 0 0 6 24 1 0 0 0 0 6 60 1 0 0 0 0 7 28 1 0 0 0 0 7 61 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 18 1 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 12 2 0 0 0 0 10 16 1 0 0 0 0 11 13 2 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 13 24 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 22 1 0 0 0 0 15 17 1 0 0 0 0 17 19 2 0 0 0 0 17 25 1 0 0 0 0 18 30 1 0 0 0 0 18 33 2 0 0 0 0 19 20 1 0 0 0 0 20 22 2 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 21 31 1 0 0 0 0 21 32 1 0 0 0 0 23 28 2 0 0 0 0 24 29 2 0 0 0 0 25 34 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 27 2 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 28 29 1 0 0 0 0 29 45 1 0 0 0 0 30 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 34 35 2 0 0 0 0 34 57 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 37 65 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11964501 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 23 15 9 19 11 12 17 3 20 2 10 22 7 8 18 13 21 14 5 4 6 16 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 45 1 -0.16 10 -0.12 11 -0.14 12 0.05 13 0.03 14 0.09 15 0.08 16 0.47 17 -0.14 18 -0.28 19 0.08 2 -0.36 20 0.03 21 0.42 22 0.08 23 0.08 24 0.08 25 0.28 26 -0.18 27 -0.29 28 0.08 29 -0.15 3 -0.57 30 0.14 33 -0.3 34 -0.29 35 -0.28 36 0.14 37 0.14 4 -0.53 43 0.15 44 0.15 45 0.15 5 -0.53 55 0.15 56 0.15 57 0.15 58 0.45 59 0.45 6 -0.53 60 0.45 61 0.45 7 -0.53 8 0.28 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 14 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 donor 1 7 donor 3 21 31 32 hydrophobe 3 35 36 37 hydrophobe 6 1 10 12 14 15 16 rings 6 11 13 23 24 28 29 rings 6 14 15 17 19 20 22 rings 6 2 19 20 21 26 27 rings 6 8 9 10 11 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 37 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 448 > <PUBCHEM_CONFORMER_ID> 00B6905500000001 > <PUBCHEM_MMFF94_ENERGY> 113.5092 > <PUBCHEM_FEATURE_SELFOVERLAP> 71.155 > <PUBCHEM_SHAPE_FINGERPRINT> 10462674 125 14757267617926356639 10675989 125 17044840081624114727 11135609 99 18339920425552055650 11227688 84 17472704001465113371 11513181 2 18412832370200664830 11524674 6 17203320088126626111 11578080 2 17416387973593125507 12166972 35 17894918395123790284 12788726 201 18129956589088662913 13690498 29 18054242186869167175 13726171 33 17771928265644045760 14117953 113 18271241595732391783 14790565 3 18340211791469521945 15001296 14 18408600392256126294 15064986 96 18199491943103983235 15131766 46 16300091235620139613 15183329 4 18272375299789801421 15250474 111 18339073890943772422 15439362 3 17044009391541290713 15537594 2 18337121179857037595 15968369 26 17983024353907234783 18681886 176 18335698292158110762 19319366 153 18186239541157678331 20511986 3 18259977176209613172 20775438 99 17119955280149703349 21033648 29 17628326330301666153 21133410 171 17048457332708896774 21267235 1 18336271137114873120 21781055 127 17629500604340877528 22149856 69 18262534627940923745 22393880 68 18198630019548301796 23522609 53 18194997125994318353 23559900 14 18333726905662984304 24771293 8 18335409224185856520 3004659 81 18113617846489347768 3383291 50 18334853901150757611 338550 245 18333733507254142314 350125 39 18262799562302023600 4017518 198 17632009750132456510 44880168 125 17704073945661328926 46194498 28 17240203231613342340 463206 1 18409447028762048074 563151 97 17760926638117088140 70251023 43 17620181470987891379 86090 222 16055782917678029396 > <PUBCHEM_SHAPE_MULTIPOLES> 720.36 14.7 4.68 1.6 1.4 2.2 -1.27 2.75 -0.02 1.94 -1.31 -1 0.79 -3.99 > <PUBCHEM_SHAPE_SELFOVERLAP> 1602.504 > <PUBCHEM_SHAPE_VOLUME> 382.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM028691: Artonin B
