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Showing structure for FDB014940 (Linalool)
6549 -OEChem-09042107213D 29 28 0 1 0 0 0 0 0999 V2000 2.5076 -0.9774 -1.4002 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8830 -0.4122 -0.2342 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3689 -0.7150 -0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4866 -0.1797 0.8095 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5075 -1.1429 0.9608 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1411 1.0800 -0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9254 -0.5861 0.6467 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9016 0.0890 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3257 -0.3726 -0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6098 1.4061 -0.6568 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8410 1.8107 0.6008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0094 -0.3150 -1.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2328 -1.8028 -0.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3903 0.9060 0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1374 -0.5931 1.7628 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2879 -2.2162 0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6010 -1.0598 0.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1479 -0.7622 1.9218 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7142 1.6101 -1.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1827 -1.5444 1.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1069 -0.5717 -2.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5922 -0.5032 -1.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0055 0.3604 0.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4864 -1.3298 0.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1266 2.2142 -0.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5505 1.6655 -0.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9756 1.3876 -1.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9549 2.8790 0.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3104 1.3791 1.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 21 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 7 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 11 2 0 0 0 0 6 19 1 0 0 0 0 7 8 2 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6549 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 7 41 12 38 13 39 29 20 50 44 34 9 16 52 28 17 30 32 33 5 42 26 10 36 18 35 15 27 8 31 37 21 2 23 24 46 11 40 22 48 19 3 49 1 47 45 14 51 25 6 43 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.68 10 0.14 11 -0.3 19 0.15 2 0.42 20 0.15 21 0.4 28 0.15 29 0.15 4 0.14 6 -0.29 7 -0.29 8 -0.28 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 1 donor 1 11 hydrophobe 3 8 9 10 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0000199500000007 > <PUBCHEM_MMFF94_ENERGY> 16.2723 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 12162725 195 18410008814969151665 12616999 72 17561084751791022415 12932764 1 18261119555969079259 14325111 11 18333730213114297201 14344429 50 18408603643672800986 14390081 3 18259703397972234169 15775835 57 18201156675540886829 17041 50 18269282270269465972 170605 34 18341050834509674032 18186145 218 18408889503705508969 19973954 147 18335424547368625989 20606313 2 18341893021419258793 20645477 70 18272653433124038087 20653085 51 18341340976857027713 20671657 53 17987533506710878110 21524375 3 17981886655635610376 21947302 44 18408321116054744976 22096605 113 18342454902052196633 230 275 18041283244008432124 23557571 272 18190754217853435859 3248919 1 17775287144812296067 57812782 119 18333728001084898387 8030462 33 17822018583652446963 > <PUBCHEM_SHAPE_MULTIPOLES> 220.51 6.67 1.51 1.02 4.8 0.57 0.11 0.69 0.18 -0.96 -0.08 -0.54 -0.15 0.53 > <PUBCHEM_SHAPE_SELFOVERLAP> 410.188 > <PUBCHEM_SHAPE_VOLUME> 139.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB014940 (Linalool)