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Showing structure for FDB014586 ((S)-p-Menth-1-en-4-ol)
2724161 -OEChem-09042107103D 29 29 0 1 0 0 0 0 0999 V2000 0.7166 -0.0497 1.4609 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6690 0.0036 0.0310 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1114 0.0357 -0.4767 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0742 -1.2315 -0.4948 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0717 1.2911 -0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5221 -1.2866 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2298 0.0432 -0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5652 1.1964 -0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8489 1.2474 0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8363 -1.2558 -0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7192 0.0060 0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1167 0.1185 -1.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3951 -2.1629 -0.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0683 -1.2335 -1.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 1.5548 -1.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2500 2.1267 0.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5435 -1.6574 1.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0672 -2.0178 -0.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1142 2.1334 -0.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8519 1.2629 1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8961 1.2360 -0.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4273 2.1908 -0.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7631 -1.4875 0.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9029 -1.1730 -0.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4658 -2.1122 -0.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1809 0.0622 1.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1640 1.0062 0.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9752 -0.4447 1.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1812 -0.5877 -0.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 9 1 0 0 0 0 3 10 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 8 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 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> 2724161 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.68 11 0.14 19 0.15 2 0.28 26 0.4 5 0.14 6 0.14 7 -0.28 8 -0.29 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 1 donor 3 3 9 10 hydrophobe 6 2 4 5 6 7 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <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> 0029914100000001 > <PUBCHEM_MMFF94_ENERGY> 18.6319 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 18411423908077545989 10857977 72 18334291011162613145 11062470 55 11023820661101810959 12032990 46 18335991904195733415 12897270 3 18409169895991784500 12932764 1 17458057140729607197 14325111 11 18411983550668921957 14993402 34 18410292540645700301 15775835 57 18272936058771740454 16945 1 18334862769835541228 193761 8 17545885288022351957 20201158 50 18202005378427393814 207724 885 18335145297326996687 20871998 184 18128824225435069455 21040471 1 18411694353272304893 21501502 16 18201148966195922910 23235685 24 18413103966139826469 23402539 116 18342446024391647797 23463225 33 18337391547811106374 23552423 10 18260550039084521862 2748010 2 18264485100800336325 369184 2 18410855464449502964 5084963 1 18271803475953839963 528886 8 18411980307804985670 7364860 26 18343021091001555878 > <PUBCHEM_SHAPE_MULTIPOLES> 220.51 4.81 1.49 0.81 1.08 0.02 0.17 -0.03 0.08 -0.38 -0.14 -0.13 0.01 0.1 > <PUBCHEM_SHAPE_SELFOVERLAP> 436.361 > <PUBCHEM_SHAPE_VOLUME> 131.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB014586 ((S)-p-Menth-1-en-4-ol)