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Showing structure for CHEM026286: 2-alpha-Ethoxydihydrophytuberin
23252256 -OEChem-03242320153D 56 58 0 1 0 0 0 0 0999 V2000 -1.8374 -0.6385 0.4598 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5608 2.2976 -0.2234 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4871 -1.9333 -0.6282 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0006 -0.7669 0.3986 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9838 -1.5013 -0.5311 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0102 0.4986 0.0777 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9023 1.4617 1.2733 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8407 1.2814 -0.9571 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3291 -0.1058 -0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2792 2.4462 1.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5007 0.8808 -0.4507 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2273 2.2200 1.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8284 0.2511 -1.4783 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5996 1.7419 0.8107 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0656 -0.6272 -0.2706 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7977 0.7582 2.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1450 1.9806 -2.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8128 0.1328 -0.6935 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7359 -0.6772 -1.9857 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9863 1.1095 -0.7291 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7059 -2.7464 0.5182 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1342 -1.5258 0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1520 -4.1216 0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1981 -2.4164 1.5527 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5761 -0.9109 0.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1757 -0.6140 -1.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0757 3.1696 0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3936 3.0465 2.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3352 1.5557 -1.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1777 3.2332 1.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0472 1.6971 1.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7665 0.6801 -1.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3911 -0.3457 -2.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8991 1.1411 1.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3600 2.5218 0.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8336 -0.1721 0.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6790 0.1425 2.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0773 0.1024 2.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7180 1.4890 3.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5018 2.7962 -1.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5549 1.2877 -2.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8868 2.4489 -2.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2538 -0.0988 -2.7828 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1793 -1.6118 -1.8525 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7156 -0.9570 -2.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7311 2.0103 -1.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3037 1.4109 0.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8757 0.7025 -1.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4794 -2.2960 1.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7824 -2.8426 1.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0713 -4.0549 -0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3938 -4.5825 -0.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3316 -4.7744 0.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3331 -3.0843 1.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1068 -3.0235 1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2296 -1.8095 2.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 15 1 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 3 15 1 0 0 0 0 3 21 1 0 0 0 0 4 18 1 0 0 0 0 4 22 1 0 0 0 0 5 22 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 16 1 0 0 0 0 8 13 1 0 0 0 0 8 17 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 14 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 14 1 0 0 0 0 11 18 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 15 1 0 0 0 0 13 32 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 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 23 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 24 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 23252256 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 16 21 5 15 9 26 24 13 25 22 20 18 12 8 4 23 19 2 17 7 14 3 10 11 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.56 12 0.28 15 0.56 18 0.28 2 -0.56 21 0.28 22 0.66 24 0.06 3 -0.56 4 -0.43 5 -0.57 6 0.28 8 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 acceptor 3 18 19 20 hydrophobe 5 1 6 8 13 15 rings 5 2 6 7 8 12 rings 6 6 7 9 10 11 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <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> 0162CD2000000001 > <PUBCHEM_MMFF94_ENERGY> 88.7442 > <PUBCHEM_FEATURE_SELFOVERLAP> 41.533 > <PUBCHEM_SHAPE_FINGERPRINT> 11135609 12 18058188149766321006 11370993 144 12607410987963374404 11578080 2 18190160353011053740 11796584 16 18335977610265296510 12293681 25 17834919282931510463 12506688 2 18056765548964850439 12553582 1 17703511107197111374 12633257 1 18130240293405912491 12714826 92 18343586256704486445 12824470 246 18410013255738436962 12969540 37 17617936276533038615 13103583 49 17701002039444308483 13140716 1 18059860540879377176 13224815 77 16917062227413728604 13544653 18 18270402831590189759 13631057 29 18337112375564763230 14178342 30 17986398789136053622 14848178 96 8717457600327264775 14863182 85 17255682422496989325 15664445 248 17462270641460899085 16945 1 17628628958304090513 17349148 13 18057876945025539068 17492 89 18411984650534698838 18186145 218 13984960497632073292 18927931 339 17489022644349186662 20681651 13 18410016498881799008 20775530 9 18265614479810660151 21049683 118 16265734422361855275 21069387 34 17821731594270044054 21475661 188 10158610576164950579 23559900 14 18410561895246138136 238 59 13335277815341693403 312423 11 18339094747626397036 46194498 28 16882717019099894423 5104073 3 18202563956573190920 5161694 15 15719967795952990954 633830 44 15357983309022656028 > <PUBCHEM_SHAPE_MULTIPOLES> 464.56 8.2 3.56 1.85 5.01 2.79 -0.23 8.47 0.7 -3.39 -0.8 0.11 -0.68 -0.44 > <PUBCHEM_SHAPE_SELFOVERLAP> 974.716 > <PUBCHEM_SHAPE_VOLUME> 263.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM026286: 2-alpha-Ethoxydihydrophytuberin