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Showing structure for CHEM042623: {2,2,8-trimethyl-2H,4H-[1,3]dioxino[4,5-c]pyridin-5-yl}methanol
70818 -OEChem-10101914383D 30 31 0 0 0 0 0 0 0999 V2000 1.6307 0.7690 -0.1774 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5568 -1.6363 -0.4604 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0528 -2.0630 -0.8433 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7640 2.0163 0.0633 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2963 -0.4963 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4450 -0.4567 0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2782 -1.7639 0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2744 0.7254 -0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8297 -0.3933 0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7324 -0.6486 1.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5459 -0.4363 -0.8857 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4222 1.9232 -0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4338 0.8539 0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6695 -1.6101 0.4498 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3022 3.2165 -0.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3929 -2.1196 1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2550 -2.5294 -0.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4063 0.1625 1.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8763 -0.6005 2.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2291 -1.6100 1.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1330 -1.3580 -0.8117 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2622 -0.3177 -1.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1814 0.4173 -0.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5088 0.9652 0.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1465 -2.4143 0.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5742 -1.3906 1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8311 3.2250 -1.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3947 4.0614 -0.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0212 3.3729 0.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5280 -1.3410 -1.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 3 14 1 0 0 0 0 3 30 1 0 0 0 0 4 12 2 0 0 0 0 4 13 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 15 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 70818 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.36 12 0.17 13 0.16 14 0.42 15 0.14 2 -0.56 24 0.15 3 -0.68 30 0.4 4 -0.62 5 0.56 6 -0.14 7 0.42 8 0.08 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 3 5 10 11 hydrophobe 6 1 2 5 6 7 8 rings 6 4 6 8 9 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 000114A200000001 > <PUBCHEM_MMFF94_ENERGY> 46.2425 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.657 > <PUBCHEM_SHAPE_FINGERPRINT> 1 1 16752681660820787069 10967382 1 18265901250365222577 10989021 7 18267306606856726931 11132069 177 18412543180665286680 11206711 2 18335142007281945007 11680986 33 17760372488445459730 12138202 97 18117835499846722981 12382932 28 18339359656434212081 12423570 1 12103026503767275650 12553582 1 18409452526499833763 13140716 1 18410011030950964520 13380535 21 18126018061017228946 13538477 17 18042968679569986962 14181834 199 17830435538278208965 14817 1 10711822202179979296 15669948 3 18263646177786418818 16945 1 18266457594542989080 19868273 325 18409172107831363588 20588541 1 18197784301621971489 20645477 70 17905884031199834463 20871998 184 18270968951071115943 21501502 16 18337677528577827513 221490 88 17760088819147396015 22802520 49 17984719826285237142 2334 1 18337674233947560368 23388829 49 18125994103784376529 23402539 116 18410854365597498790 23419403 2 17406496750068622129 23552423 10 18190466154344210357 23559900 14 18198625424703447894 241688 4 18410294705029818057 2748010 2 18411131476244001044 3071541 250 18194416703775137797 6338986 31 18339344370930786199 7364860 26 17981612872354483032 77492 1 17603872157055861714 81228 2 18338797801977104017 > <PUBCHEM_SHAPE_MULTIPOLES> 286.1 4.55 2.8 0.88 1.21 1.83 0.14 -2.19 -0.25 -1.27 -0.29 0.46 -0.24 -0.28 > <PUBCHEM_SHAPE_SELFOVERLAP> 606.993 > <PUBCHEM_SHAPE_VOLUME> 160.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM042623: {2,2,8-trimethyl-2H,4H-[1,3]dioxino[4,5-c]pyridin-5-yl}methanol