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Showing structure for FDB007359 (Gentianine)
354616 -OEChem-10012102573D 22 23 0 0 0 0 0 0 0999 V2000 -2.5229 -1.1361 -0.0561 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1162 1.0382 0.1860 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8677 2.2887 -0.1430 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2220 -1.8468 0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1793 -0.4153 0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5040 -2.0664 -0.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8118 0.5580 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5173 -0.0256 0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2437 0.1919 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4224 1.8844 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8040 1.3231 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6226 -0.9613 0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8520 -0.8328 -0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5280 -2.5474 -0.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3813 -2.0384 1.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3596 -1.9509 -1.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8869 -3.0761 -0.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1449 2.6878 -0.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8187 1.7101 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 -1.8383 0.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6040 -1.5934 -0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1316 -0.0001 -0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 2 9 2 0 0 0 0 3 10 2 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 12 13 2 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 354616 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.43 10 0.16 11 0.16 12 -0.18 13 -0.3 18 0.15 19 0.15 2 -0.57 20 0.15 21 0.15 22 0.15 3 -0.62 4 0.14 5 -0.14 6 0.28 7 0.09 8 0.03 9 0.63 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 13 hydrophobe 1 2 acceptor 1 3 acceptor 6 1 4 5 6 7 9 rings 6 3 5 7 8 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 13 > <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> 0005693800000001 > <PUBCHEM_MMFF94_ENERGY> 41.31 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.399 > <PUBCHEM_SHAPE_FINGERPRINT> 10465860 71 18269578116523227974 10967382 1 18266458711213257074 11132069 177 18340481188797105922 12032990 46 18409737252518653194 13380535 220 18336264642881747669 14128692 85 18411139173088821292 14911166 2 18337665326385543549 14993402 34 18410853222513543239 16945 1 18337380539783280034 17990270 104 18266174131212535826 193761 8 18122063366736710472 19973954 147 18193838369159269259 20588541 1 18270684147442100662 20645476 183 17677637326790321030 20871998 184 18272651216788888630 21501502 16 18267588090038263308 2334 1 18265612271917005080 23402539 116 18270387283750491054 23419403 2 16542346598181594113 23463225 33 18335983047941579050 23552423 10 18118964934395540422 23559900 14 18342174424483864062 241688 4 18409161134237486232 2748010 2 18337666533055056101 5084963 1 18272930548418494035 528886 8 18339073787779816995 63268167 104 18337673130241081801 7364860 26 18126847329319061768 > <PUBCHEM_SHAPE_MULTIPOLES> 250.81 4.48 2.3 0.64 1.81 0.28 -0.01 -1 -0.13 -0.35 -0.16 0.04 -0.07 -0.15 > <PUBCHEM_SHAPE_SELFOVERLAP> 541.442 > <PUBCHEM_SHAPE_VOLUME> 136.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB007359 (Gentianine)