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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB007325 (8-Methoxycirsilineol)
181092 -OEChem-10171914333D 45 47 0 0 0 0 0 0 0999 V2000 0.2816 -0.3246 0.3605 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3865 -2.4375 0.6694 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1080 -2.1390 0.3606 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1682 0.3241 -0.2674 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5414 2.4902 -0.5910 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0939 3.3968 -0.5652 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4586 -0.7008 -1.5373 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5709 -0.5231 1.0029 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6013 1.1316 -0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0639 -0.1147 0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9051 -1.2155 0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9805 1.2871 -0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1428 0.7499 0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2833 -1.0644 0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8196 0.1843 -0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6915 2.2754 -0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5660 0.4148 0.4057 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7468 1.9973 -0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3565 0.0098 -0.6727 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1283 0.5016 1.6817 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7008 -0.3062 -0.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4726 0.1852 1.8779 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2590 -0.2185 0.7988 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0298 -3.2856 -0.4197 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9062 -2.5123 -0.7599 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9176 0.6583 0.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8128 -0.7644 -2.8074 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4423 2.8213 -0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8695 -0.0420 -1.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5282 0.8142 2.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 0.2579 2.8767 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8609 3.1747 -0.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2566 -2.8166 -1.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9065 -3.5193 -1.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6313 -4.2181 -0.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4609 -2.1995 -1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9135 -2.0995 -0.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9877 -3.6033 -0.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8105 -0.1183 1.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9723 0.7289 0.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5972 1.6251 1.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7806 -0.4051 1.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4672 0.2222 -3.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0124 -1.5122 -2.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5630 -1.0944 -3.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 11 1 0 0 0 0 2 24 1 0 0 0 0 3 14 1 0 0 0 0 3 25 1 0 0 0 0 4 15 1 0 0 0 0 4 26 1 0 0 0 0 5 12 1 0 0 0 0 5 32 1 0 0 0 0 6 16 2 0 0 0 0 7 21 1 0 0 0 0 7 27 1 0 0 0 0 8 23 1 0 0 0 0 8 42 1 0 0 0 0 9 10 1 0 0 0 0 9 12 2 0 0 0 0 9 16 1 0 0 0 0 10 11 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 17 1 0 0 0 0 13 18 2 0 0 0 0 14 15 2 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 28 1 0 0 0 0 19 21 1 0 0 0 0 19 29 1 0 0 0 0 20 22 2 0 0 0 0 20 30 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 22 31 1 0 0 0 0 24 33 1 0 0 0 0 24 34 1 0 0 0 0 24 35 1 0 0 0 0 25 36 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 181092 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 9 4 6 8 2 3 7 1 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 33 1 -0.16 10 0.08 11 0.08 12 0.08 13 0.05 14 0.08 15 0.08 16 0.47 17 0.03 18 -0.14 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 -0.15 23 0.08 24 0.28 25 0.28 26 0.28 27 0.28 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.45 4 -0.36 42 0.45 5 -0.53 6 -0.57 7 -0.36 8 -0.53 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 donor 6 1 9 10 13 16 18 rings 6 17 19 20 21 22 23 rings 6 9 10 11 12 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 27 > <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> 19 > <PUBCHEM_CONFORMER_ID> 0002C36400000009 > <PUBCHEM_MMFF94_ENERGY> 123.9114 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.869 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 18195218111151734040 10411042 1 18191864737978458459 11370993 144 17203333286275958376 11720765 8 16118486125102360295 12236239 1 17240485784178554668 12390115 104 18198066868254189801 12422481 6 17629782307658528927 12553582 1 18333447668347903601 12616971 3 16805326552974549052 12788726 201 18114186280826225888 13140716 1 18264210378451205321 13402501 40 18202571657312889534 13533116 47 15913329070423219340 13544592 145 18131073718814035782 13583140 156 15267053787605161883 13617811 41 18261398810347679453 13782708 43 17988926644142128054 13862211 1 18334851740839508083 14251757 5 18188786044747824534 14386348 63 18059856147728634836 14910302 57 18340211769973184078 15042514 8 18263361555205809715 15196674 1 18336825415666739857 15537594 2 18113899347130179035 16752209 62 18260826003491493890 17492 89 17832702748910124203 17804303 29 18410571829273333441 19141452 34 18130503123676474367 19319366 153 17458057171227376602 20028762 73 18200027482207064023 20511986 3 17458053864329359388 21033648 29 17560785633204821840 21033650 10 18044959891381853548 21267235 1 18260550026210111225 21623969 137 17346878945231104094 21781051 124 18115042882495018451 23175994 123 17561082514171480129 23402539 116 18340477946038853063 23522609 53 17824008695504787061 23557571 272 18270972245300794484 23559900 14 18341898532315980180 23569943 247 17772200708447536367 3004659 81 18187652426974311132 3298306 158 18272089336372430230 335352 9 18335697257145105013 338550 245 18041838399192745754 34797466 226 18342468045375205508 508706 21 18341898519093819447 5104073 3 18338518676627287609 5385378 56 18268999683276436771 59755656 215 18341614763868600359 602551 16 18410853257548430416 7237137 82 17967529056252941021 > <PUBCHEM_SHAPE_MULTIPOLES> 508.69 13.5 2.81 1.44 7.38 0.34 0.47 3.57 -0.1 -3.75 0.65 2.83 0.26 0.9 > <PUBCHEM_SHAPE_SELFOVERLAP> 1113.897 > <PUBCHEM_SHAPE_VOLUME> 276.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB007325 (8-Methoxycirsilineol)
