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Showing structure for FDB017235 (xi-p-Menth-3-en-1-ol)
11468 -OEChem-09042108533D 29 29 0 1 0 0 0 0 0999 V2000 -2.0048 0.3358 -1.4128 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9650 0.0745 -0.0057 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3495 -1.3107 0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0908 -1.3953 -0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1069 1.1674 0.6559 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9233 -0.1819 0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4036 -0.3236 -0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3717 0.9624 0.4769 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4020 0.1352 0.5146 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8925 0.6680 -1.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1464 -0.1317 1.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9420 -2.0840 -0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3614 -1.5423 1.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0850 -1.5364 -1.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5530 -2.2907 0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3053 1.2109 1.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3678 2.1454 0.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6286 -1.3333 -0.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9977 1.8161 0.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8461 1.1174 0.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0319 -0.5997 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4517 -0.0583 1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7925 1.7090 -0.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3414 0.5528 -2.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9529 0.4974 -1.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7766 -0.8232 1.9245 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0525 0.8877 1.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2157 -0.3307 1.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0974 0.4339 -1.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 9 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 6 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 8 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 18 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 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11468 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 4 2 3 6 5 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.68 19 0.15 2 0.28 29 0.4 4 0.14 5 0.14 6 -0.28 7 0.14 8 -0.29 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 1 donor 3 7 10 11 hydrophobe 6 2 3 4 5 6 8 rings > <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> 00002CCC00000004 > <PUBCHEM_MMFF94_ENERGY> 15.4355 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18272649077604823507 11062470 55 14476961185846874091 12932764 1 17603588547274585662 13024252 1 14201399395623851433 14325111 11 18411422790974611881 15310529 11 17240201053484530976 15775835 57 17895205444988708476 16945 1 18343301470049494963 20645464 45 17632571678072603178 20645476 183 18114474456109920446 20653085 51 17240763930434174972 21040471 1 18342462491338451882 23235685 24 18413392025053404075 23402539 116 17988064634781955365 23402655 69 18055903309333833869 23552423 10 17973728270292544708 2748010 2 18055348304119701065 29004967 10 14620792695717519026 3248919 1 18410293601365563006 369184 2 16732703856613526425 5084963 1 17967812743021198786 528886 8 18201720647881069579 57812782 119 16443343165339167304 8030462 33 18201725011657415542 > <PUBCHEM_SHAPE_MULTIPOLES> 220.51 4.94 1.23 1.1 0.62 0.18 0.2 -0.45 -0.14 -0.24 -0.09 0.45 -0.13 -0.16 > <PUBCHEM_SHAPE_SELFOVERLAP> 434.745 > <PUBCHEM_SHAPE_VOLUME> 132.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB017235 (xi-p-Menth-3-en-1-ol)