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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB008219 ((R)-Sulcatol)
6971128 -OEChem-12282200393D 25 24 0 1 0 0 0 0 0999 V2000 -2.9640 1.0487 -0.4132 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0338 -0.1363 0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4175 -0.2550 -0.2357 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0255 0.6776 -0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3259 0.7608 0.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3649 -1.0698 0.6356 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4034 -0.0173 0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7302 0.1216 0.7187 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3462 -1.1304 -0.9846 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1360 0.3398 1.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6326 -1.1432 0.5872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3321 -0.7193 -1.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0425 0.2764 -1.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3958 1.7035 -0.5303 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4174 1.5459 0.9944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4997 -0.6027 1.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9942 -2.0890 0.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3566 -1.1209 0.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0372 1.4653 0.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7288 0.9559 1.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5238 0.3054 -0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9695 -0.7901 1.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3379 -1.3894 -1.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7689 -2.0459 -0.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9382 -0.8652 -1.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 7 2 0 0 0 0 5 15 1 0 0 0 0 6 16 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 7 9 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6971128 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 17 18 10 2 6 16 5 7 13 15 19 4 3 9 11 14 12 8 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.68 15 0.15 19 0.4 3 0.28 4 0.14 5 -0.29 7 -0.28 8 0.14 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 1 donor 3 7 8 9 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 9 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <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> 006A5EF800000001 > <PUBCHEM_MMFF94_ENERGY> 7.6661 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 11062470 55 18272365369392915664 12932764 1 16630807703120469168 14325111 11 18334011700590904785 20201158 50 18413387626991289514 20279233 1 18341611507887796415 20645477 70 17631448973310264359 21119208 17 14129050426440810699 22485316 2 17967806154704955602 29004967 10 18273496767111020304 3248919 1 18411702079823719749 > <PUBCHEM_SHAPE_MULTIPOLES> 179.35 6.51 1.1 0.89 0.66 0.12 -0.01 0.97 1.04 0.16 -0.14 -0.17 0.12 0.72 > <PUBCHEM_SHAPE_SELFOVERLAP> 323.398 > <PUBCHEM_SHAPE_VOLUME> 116.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB008219 ((R)-Sulcatol)