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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM026538: (+)-Galeon
16116346 -OEChem-03242302463D 46 48 0 0 0 0 0 0 0999 V2000 1.2640 2.0607 -0.0523 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3569 -3.1715 -0.8700 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7457 2.6206 1.7562 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8234 2.1820 -1.0196 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0843 -1.0912 -0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9690 -2.1251 -0.4684 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9248 -2.1366 0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9589 0.2044 -1.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4185 -2.9268 1.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5965 -2.7777 0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6385 0.9091 -0.8734 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8821 -2.8023 0.9546 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3676 -1.4507 0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3374 1.5868 0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6581 0.8025 -1.8707 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0511 1.8186 -0.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0431 2.0490 0.5568 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5928 -0.2887 0.5386 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 0.9236 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 1.2620 -1.6384 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6593 -1.3489 -0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3449 1.0114 -0.5182 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1472 -0.1280 -0.5466 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8256 2.8170 2.6679 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1497 -0.8511 0.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0443 -1.5511 -0.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5099 -1.9683 -1.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4206 -3.1249 -0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3285 -2.6828 1.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6987 -1.1190 0.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7687 0.8909 -0.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1193 -0.0289 -2.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1981 -2.1951 2.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2550 -3.9203 1.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0672 -3.5323 0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5138 -3.0887 1.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1395 1.6614 1.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8778 0.2979 -2.8082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6075 -0.3233 0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4002 1.1120 -2.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2981 -2.2278 -0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1537 -0.0869 -0.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7319 2.0430 -1.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4193 3.3381 3.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2263 1.8623 3.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6023 3.4630 2.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 19 1 0 0 0 0 2 10 2 0 0 0 0 3 17 1 0 0 0 0 3 24 1 0 0 0 0 4 22 1 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 10 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 11 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 18 2 0 0 0 0 13 21 1 0 0 0 0 14 17 1 0 0 0 0 14 37 1 0 0 0 0 15 20 2 0 0 0 0 15 38 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 19 22 2 0 0 0 0 20 40 1 0 0 0 0 21 23 2 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 23 42 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 16116346 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 6 18 9 16 19 3 11 4 20 8 2 15 21 10 17 12 13 1 7 14 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.17 10 0.45 11 -0.14 12 0.14 13 -0.14 14 -0.15 15 -0.15 16 0.08 17 0.08 18 -0.15 19 0.08 2 -0.57 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 0.28 3 -0.36 37 0.15 38 0.15 39 0.15 4 -0.53 40 0.15 41 0.15 42 0.15 43 0.45 7 0.06 8 0.14 9 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 6 11 14 15 16 17 20 rings 6 13 18 19 21 22 23 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <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> 9 > <PUBCHEM_CONFORMER_ID> 00F5EA7A00000006 > <PUBCHEM_MMFF94_ENERGY> 82.3125 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.452 > <PUBCHEM_SHAPE_FINGERPRINT> 104564 63 18045786955463253478 10616163 171 18336824191416411807 10708813 3 18263929851733572605 10759866 29 17822006523817062758 11112241 14 17127030671095922545 12156800 1 16966963596599387983 12539773 59 16546040613975226341 12553582 1 17471292851589221162 12596599 1 17911239421040245406 12788726 201 18060145306170269025 13032168 30 18411983567891002424 13140716 1 18335410236558519658 14081887 123 18199456835217976480 14114207 22 7984467494700896266 14117953 113 17111551308371111975 14178342 30 17836066889302159272 14251740 79 18409740564544989438 14251745 187 18046056331232124730 14765038 42 18125465221527735633 14787075 74 17912076467238129388 14931854 50 18336823203421057503 17492 54 18040428876308287471 19591789 44 18334009514642890542 20775438 99 16760247967489653303 20905425 154 18049162464671729127 21141583 151 18341613784278492018 21634736 98 18409164377428638822 21857420 4 12271525230431105310 23559900 14 18340198708819763940 238 59 17610299854291679495 27425 322 15647612229937554765 2818148 4 17477218128162347559 3524813 1 18262793111472063471 392239 28 18129084771030638536 469060 322 16952274206956253666 6287921 2 17482269310561040151 > <PUBCHEM_SHAPE_MULTIPOLES> 470.43 6.51 4.09 1.65 1.89 1.71 -0.67 0.13 1.68 -0.34 -1.49 -0.99 -1.12 -1.45 > <PUBCHEM_SHAPE_SELFOVERLAP> 1003.677 > <PUBCHEM_SHAPE_VOLUME> 260 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM026538: (+)-Galeon
