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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB002651 (Betagarin)
3482905 -OEChem-03252304313D 40 43 0 1 0 0 0 0 0999 V2000 -0.6029 0.9043 0.4204 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7924 0.4110 -0.3728 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8318 2.6134 -0.1906 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2755 -1.9838 -0.1705 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8777 -2.9211 0.2555 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4076 0.1561 -2.0767 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4213 -0.1838 -0.0352 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0118 -1.4934 0.6349 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3036 -0.6020 0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7372 0.6854 0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4311 -1.7814 0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8687 0.1502 0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6772 -0.7692 -0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4460 0.3726 -0.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5462 1.8218 0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8976 1.6307 -0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7903 0.3037 -0.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2780 0.3046 1.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0297 1.8334 -0.3817 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1198 0.6117 -0.4891 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6075 0.6126 1.8721 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5284 0.7662 0.8356 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2900 -2.2897 0.7875 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4996 -1.1532 -2.6345 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2634 -0.2681 -1.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6287 -2.3205 0.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0883 -1.4536 1.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1272 2.8191 0.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5751 0.2022 2.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4779 2.1083 -1.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7379 2.0759 0.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8426 0.7337 -1.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9253 0.7359 2.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5634 1.0069 1.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2894 -3.3725 0.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1013 -1.8044 1.7515 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2716 -2.0026 0.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5483 -1.4563 -2.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9469 -1.8806 -2.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0652 -1.1290 -3.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 14 1 0 0 0 0 2 19 1 0 0 0 0 3 16 1 0 0 0 0 3 19 1 0 0 0 0 4 13 1 0 0 0 0 4 23 1 0 0 0 0 5 11 2 0 0 0 0 6 17 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 25 1 0 0 0 0 8 11 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 10 15 2 0 0 0 0 12 17 1 0 0 0 0 12 18 2 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 15 28 1 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 20 22 1 0 0 0 0 20 32 1 0 0 0 0 21 22 2 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3482905 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 10 9 12 2 13 6 11 3 5 8 7 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.36 10 0.08 11 0.42 12 -0.14 13 0.08 14 0.08 15 -0.15 16 0.08 17 0.08 18 -0.15 19 0.56 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.28 24 0.28 28 0.15 29 0.15 3 -0.36 32 0.15 33 0.15 34 0.15 4 -0.36 5 -0.57 6 -0.36 7 0.42 8 0.06 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 2 3 14 16 19 rings 6 1 7 8 9 10 11 rings 6 12 17 18 20 21 22 rings 6 9 10 13 14 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0035251900000001 > <PUBCHEM_MMFF94_ENERGY> 91.5073 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.952 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 17760652460511625906 11471102 20 18409451358146916258 11796584 16 15267354998141364140 12236239 1 17917996066190550473 12403259 415 17603866667839718255 12616971 3 18342732979736247295 12644460 14 18333454231532640514 12730499 353 18334304183621601338 12788726 201 17703523090077148984 13140716 1 18335989730794939914 13583140 156 16371270238394827033 13675066 3 17385728010269350114 13760787 5 18411698759829707171 13782708 43 17458629965277774459 15081414 286 18261117374263323916 15196674 1 18409172133606747587 17349148 13 18341601586597907818 1813 80 17769665204426370590 18186145 218 18410015446314137270 20511986 3 17988913453595857353 20612939 158 18411135809923693741 20645477 56 17749108928126909805 20645477 70 18261672588885277114 20739085 24 18189917343375921152 21033648 144 18336539512372739748 21033648 29 17458617913245619965 21033650 10 16342607001187846040 21065201 7 15719394992875211435 22122407 14 18196387935531389729 22182313 1 17603861182945013412 23402539 116 18201721790289914924 23402655 69 18130790078809941084 23559900 14 16226892125591115251 25147074 1 18272923946922228982 335352 9 18410018745682425118 34797466 226 15123501549324433161 34934 24 18339642338992934968 4409770 3 15461241066223833225 469060 322 16806442690627034391 474 4 18412266146631986553 5104073 3 18334582355826718267 602551 16 15864649352412330617 633830 44 18343029882108761351 8272917 22 18341338803234265206 9981440 41 16479345814735053505 > <PUBCHEM_SHAPE_MULTIPOLES> 458.69 11.63 2.34 1.46 3.06 0.7 -0.67 -3.66 -0.13 -3.52 0.13 2.72 0.29 -1.42 > <PUBCHEM_SHAPE_SELFOVERLAP> 1022.081 > <PUBCHEM_SHAPE_VOLUME> 243.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB002651 (Betagarin)
