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Showing structure for FDB011159 (5,6,7,8-Tetrahydroquinoxaline)
36822 -OEChem-09042105123D 20 21 0 0 0 0 0 0 0999 V2000 1.2213 -1.3973 -0.0461 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2212 1.3973 0.0462 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4400 -0.6854 0.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4395 0.6855 -0.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2108 -1.4862 -0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2108 1.4860 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0650 -0.6951 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0650 0.6952 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3643 -0.6867 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3644 0.6867 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3492 -1.2361 0.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4459 -0.5615 1.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3490 1.2362 -0.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4436 0.5618 -1.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3373 -1.8208 -1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1273 -2.3826 0.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3382 1.8192 1.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1269 2.3834 -0.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2828 -1.2599 -0.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2829 1.2599 0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 1 9 1 0 0 0 0 2 8 2 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 36822 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 10 1 -0.62 10 0.16 19 0.15 2 -0.62 20 0.15 5 0.14 6 0.14 7 0.17 8 0.17 9 0.16 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 2 acceptor 6 1 2 7 8 9 10 rings 6 3 4 5 6 7 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00008FD600000001 > <PUBCHEM_MMFF94_ENERGY> 18.9178 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.331 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18337665420721804227 12897270 3 18410573993778393565 14325111 11 18410292510190831093 16945 1 18411699885058293766 17844478 74 18113912584409107017 18185500 45 18124314062791409879 19973954 147 18410295800162010669 20201158 50 18411133615211392135 21040471 1 18410855421615997868 23402655 69 18268695144451979677 23552423 10 18260550056053257958 241688 4 16323157413507564603 2748010 2 18410855473023613349 29004967 10 18408889559144458026 369184 2 18410572890108903011 5084963 1 18273214187974215347 528886 8 18411695491359510611 66348 1 18194401095716251957 > <PUBCHEM_SHAPE_MULTIPOLES> 195.83 3.57 1.67 0.63 0.13 0 0 0 0 -0.14 0 -0.08 0 0.1 > <PUBCHEM_SHAPE_SELFOVERLAP> 413.453 > <PUBCHEM_SHAPE_VOLUME> 108 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB011159 (5,6,7,8-Tetrahydroquinoxaline)