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Showing structure for FDB011345 (Spirobrassinin)
6424827 -OEChem-09042107183D 26 28 0 1 0 0 0 0 0999 V2000 1.1683 -0.6723 -1.1993 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1003 -1.0506 -0.7836 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1076 2.2649 0.1094 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1993 1.9034 -0.1078 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3155 -0.6615 1.1523 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1561 -0.0220 0.1436 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2992 -0.3700 0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8637 -0.5096 1.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1385 1.5222 0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0438 0.7990 -0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9365 -1.5983 0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5219 -0.7916 -0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4193 0.7990 -0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3296 -1.6265 -0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0644 -0.4377 -0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9202 0.4516 -0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7260 0.1987 2.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4777 -1.4773 1.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5243 2.8587 -0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3782 -2.5204 0.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9828 1.7174 -0.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8525 -2.5790 -0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1462 -0.4851 -0.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9410 0.4805 -0.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9646 0.4682 0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3857 1.3378 -0.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 12 1 0 0 0 0 2 12 1 0 0 0 0 2 16 1 0 0 0 0 3 9 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 19 1 0 0 0 0 5 8 1 0 0 0 0 5 12 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 11 2 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 10 13 2 0 0 0 0 11 14 1 0 0 0 0 11 20 1 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 14 15 2 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6424827 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 4 7 6 9 10 3 8 2 11 1 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.37 10 0.12 11 -0.15 12 0.73 13 -0.15 14 -0.15 15 -0.15 16 0.23 19 0.37 2 -0.37 20 0.15 21 0.15 22 0.15 23 0.15 3 -0.57 4 -0.55 5 -0.7 6 0.43 7 -0.14 8 0.25 9 0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 16 hydrophobe 1 3 acceptor 1 4 donor 1 5 acceptor 5 1 5 6 8 12 rings 5 4 6 7 9 10 rings 6 7 10 11 13 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <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> 006208FB00000004 > <PUBCHEM_MMFF94_ENERGY> 41.612 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.62 > <PUBCHEM_SHAPE_FINGERPRINT> 10465860 71 18410020918060274470 11132069 177 18409727353003839408 11806522 49 18335984271906713372 12032990 46 18342460335059257871 12236239 1 17675925369705129079 14115302 16 17749681765216684255 14790565 3 17906740193774971981 14911166 2 18409161083283259229 14993402 34 18408880711833646495 15219456 202 18131062762125526112 15375462 189 18040713636903103867 15375462 6 18342461392275412142 15536298 74 18341329006540768896 16945 1 18337100169072145865 17804303 29 18343864420398594203 1813 80 14548749395868887608 18175812 5 17846211155178232534 18186145 218 17458065971435770422 200 152 18040436573127058342 20510252 161 18199188390903224249 20645476 183 17530966882529432931 20645477 70 18194391411325116247 20871999 31 18408884005957472719 21267235 1 18337680797042652019 21501502 16 18340207517886819749 21524375 3 9151173151446672337 22094290 60 18342461408932781734 22213442 358 18413109489219771358 23175994 123 16988567887529972674 2334 1 18192989542378119905 23402539 116 18408037399579853038 23532345 42 18341884212699446858 23557571 272 18200884976521554812 23559900 14 18268427941561896374 2748010 2 18264477555001557405 296302 2 18272937106764976670 42 15 10303813177108791702 474 4 17313678164964503756 7364860 26 18199184181772035465 77492 1 17531528672276928586 8809292 202 18335143128453350107 > <PUBCHEM_SHAPE_MULTIPOLES> 321.14 7.53 1.81 0.97 3.89 0.64 0.12 -1.67 -1.17 -0.52 -0.06 0.52 -0.21 0.24 > <PUBCHEM_SHAPE_SELFOVERLAP> 677.653 > <PUBCHEM_SHAPE_VOLUME> 183.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB011345 (Spirobrassinin)