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Showing structure for FDB014692 (Linalool 3,6-oxide)
22310 -OEChem-09042107153D 30 30 0 1 0 0 0 0 0999 V2000 0.4030 0.5605 0.2055 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0214 -0.2729 1.3522 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6435 -0.0117 -0.5964 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5338 -0.3367 0.2088 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3335 -1.4934 -0.6962 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1767 -1.4818 -0.7414 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9910 0.2830 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7268 -0.8206 1.6473 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1320 -0.3442 -0.7749 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2124 1.7916 0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7440 0.4113 -0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7493 1.7149 -0.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5736 0.4493 -1.5905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7765 -1.9636 -1.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6653 -2.0497 0.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6182 -2.4419 -0.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5007 -1.2636 -1.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5679 -1.5173 1.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9097 0.0232 2.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8273 -1.3216 2.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1016 -0.1015 -0.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1353 0.0114 -1.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0699 -1.4377 -0.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4561 2.2521 0.8201 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1794 1.9984 0.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1910 2.2938 -0.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6735 -0.1451 -0.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2835 0.1125 1.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6692 2.1871 -0.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8716 2.3462 -0.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 7 1 0 0 0 0 2 28 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 13 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 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 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 12 2 0 0 0 0 11 27 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 22310 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 5 16 18 7 9 3 10 1 15 13 4 11 14 6 8 17 12 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.56 11 -0.29 12 -0.3 2 -0.68 27 0.15 28 0.4 29 0.15 3 0.28 30 0.15 4 0.42 7 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 12 hydrophobe 1 2 acceptor 1 2 donor 3 7 9 10 hydrophobe 5 1 3 4 5 6 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 0000572600000002 > <PUBCHEM_MMFF94_ENERGY> 30.7595 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.449 > <PUBCHEM_SHAPE_FINGERPRINT> 10353120 184 15841562863566337683 12932764 1 17458629943496287127 14648413 74 18122920732355936549 15775835 57 17918278631967576473 15852999 172 16226037920851281627 16945 1 18337964479468749790 170605 34 18333733554540902748 17990270 104 18265897951751244030 19837323 101 18055642964941474654 19973954 147 18268996375629229533 20511035 2 17484511248802162207 20715346 28 15285642041021541737 21028194 46 18060696195538569990 21040471 1 18059846260160271990 21061003 4 16736046260883718738 21501502 16 18268991999205072573 21524375 3 18262518229591938172 23552423 10 18198906911726374863 2748010 2 18057042411019987527 3248919 1 18339634547468644287 369184 2 17386000646477620041 5084963 1 17846495907114789263 528886 8 18201158840578697094 81228 2 17341793879176465495 > <PUBCHEM_SHAPE_MULTIPOLES> 235.22 4.45 1.65 1.17 0.8 0.34 -0.44 1.43 0.27 -0.33 0.27 -0.16 -0.29 -0.51 > <PUBCHEM_SHAPE_SELFOVERLAP> 469.121 > <PUBCHEM_SHAPE_VOLUME> 142.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB014692 (Linalool 3,6-oxide)