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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB011291 (1,3,5-Trihydroxy-6,7-dimethoxy-2-methylanthraquinone)
131751404 -OEChem-09042105173D 38 40 0 0 0 0 0 0 0999 V2000 -3.1804 2.5211 0.2026 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5192 -1.0429 -0.0884 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2919 -2.5933 -0.2065 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3041 1.7038 0.1284 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6146 2.6221 0.2047 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2778 -2.6950 -0.2111 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1951 -1.7811 -0.1325 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7678 0.5638 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8744 -0.6369 -0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6647 -0.8245 -0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7714 0.7515 0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5535 1.4026 0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3399 -1.4757 -0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0294 1.1686 0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1362 -1.2417 -0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1815 0.3839 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8234 -1.6082 -0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9299 1.5351 0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0787 -1.0015 -0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2881 -0.4570 -0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1853 0.9283 0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5324 1.0248 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1042 -1.4198 1.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8344 2.1719 -1.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7565 -2.6901 -0.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8707 2.6173 0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7814 1.2878 1.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5602 1.9319 -0.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3225 0.3737 -0.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3212 2.9662 0.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4335 -3.0410 -0.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9293 -2.7137 -0.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2573 -0.5418 1.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4755 -2.1517 1.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0765 -1.8769 0.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7265 2.7673 -0.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1049 2.8057 -1.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1192 1.3310 -1.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 30 1 0 0 0 0 2 20 1 0 0 0 0 2 23 1 0 0 0 0 3 15 1 0 0 0 0 3 31 1 0 0 0 0 4 21 1 0 0 0 0 4 24 1 0 0 0 0 5 12 2 0 0 0 0 6 13 2 0 0 0 0 7 19 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 14 2 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 15 2 0 0 0 0 10 13 1 0 0 0 0 10 17 2 0 0 0 0 11 12 1 0 0 0 0 11 18 2 0 0 0 0 14 16 1 0 0 0 0 15 20 1 0 0 0 0 16 19 2 0 0 0 0 16 22 1 0 0 0 0 17 19 1 0 0 0 0 17 25 1 0 0 0 0 18 21 1 0 0 0 0 18 26 1 0 0 0 0 20 21 2 0 0 0 0 22 27 1 0 0 0 0 22 28 1 0 0 0 0 22 29 1 0 0 0 0 23 33 1 0 0 0 0 23 34 1 0 0 0 0 23 35 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131751404 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.53 10 0.09 11 0.09 12 0.4 13 0.4 14 0.08 15 0.08 16 -0.14 17 -0.15 18 -0.15 19 0.08 2 -0.36 20 0.08 21 0.08 22 0.14 23 0.28 24 0.28 25 0.15 26 0.15 3 -0.53 30 0.45 31 0.45 32 0.45 4 -0.36 5 -0.57 6 -0.57 7 -0.53 8 0.09 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 donor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 6 8 10 14 16 17 19 rings 6 8 9 10 11 12 13 rings 6 9 11 15 18 20 21 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> 180 > <PUBCHEM_CONFORMER_ID> 07DA5DEC00000001 > <PUBCHEM_MMFF94_ENERGY> 97.7675 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.794 > <PUBCHEM_SHAPE_FINGERPRINT> 10616163 171 18341332197748773639 10759866 29 18260553368121850732 10967382 1 18411982429518803887 11578080 2 13899421782741221561 12107183 9 17761208821604329072 12236239 1 18040715870164680496 12403260 363 18409724032899258570 12788726 201 17988937651457771928 13140716 1 18339641131558622249 13224815 77 18412266142157664481 13862211 1 18411694396259492191 14178342 30 17981318994144984344 14787075 74 18336827588798742387 14790565 3 18339368551280294492 15196674 1 18411138051806918917 15536298 74 18343021090336963046 16945 1 18124309660360098218 17349148 13 18333730208471280786 17492 89 18339361864238182907 1813 80 17240482515682069284 18681886 176 18413669124297177752 19591789 44 18411980269182103891 200 152 18131348635581303315 20028762 73 18201994456305130535 20510252 161 18272374182760908833 20715895 44 18047744906573827629 21267235 1 18411426089488798859 21421861 104 18043243552892158338 2334 1 18412262852492271111 23366157 5 18115030697551226510 23402539 116 18343292665598978279 23559900 14 18127408952148830518 2748010 2 18411982455584026367 3004659 81 18335422357541544308 335352 9 18339360768867704030 34797466 226 16271649013024517336 34934 24 18412542145398800647 350125 39 18409728444316013660 3680242 22 18265053526800130562 4214541 1 18411136896714209737 4409770 3 16384509097549728894 474 4 17532096166901978172 5104073 3 18411138051822776585 67856867 119 18335978749090863416 9709674 26 18411706456374711094 > <PUBCHEM_SHAPE_MULTIPOLES> 452.82 10.89 2.79 0.72 0.68 0.05 -0.01 0.72 -0.22 -0.64 0.14 -0.54 0.03 -0.99 > <PUBCHEM_SHAPE_SELFOVERLAP> 1013.393 > <PUBCHEM_SHAPE_VOLUME> 239.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB011291 (1,3,5-Trihydroxy-6,7-dimethoxy-2-methylanthraquinone)
