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Showing structure for FDB010569 (4-Propylphenol)
12580 -OEChem-09042104473D 22 22 0 0 0 0 0 0 0999 V2000 3.6035 0.0089 0.4005 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9381 -0.0108 -0.6589 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7765 -0.0107 0.6271 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4736 -0.0056 -0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2080 1.2047 -0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2150 -1.2113 -0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2681 0.0186 0.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5781 1.2092 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 -1.2066 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2667 0.0036 0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1993 0.8616 -1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1962 -0.8858 -1.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5454 -0.9012 1.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5175 0.8590 1.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3175 2.1508 -0.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3049 -2.1609 -0.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5390 0.9178 -0.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5693 -0.8565 -0.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8387 0.0167 1.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0973 2.1588 0.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1160 -2.1490 0.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9098 0.9304 0.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 22 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 7 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 6 9 2 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 10 2 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 21 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 12580 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.53 10 0.08 15 0.15 16 0.15 2 0.14 20 0.15 21 0.15 22 0.45 4 -0.14 5 -0.15 6 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 donor 1 7 hydrophobe 6 4 5 6 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0000312400000001 > <PUBCHEM_MMFF94_ENERGY> 17.2475 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 18409731759276223261 10857977 72 18040149626050496929 11062470 55 13479134601031383503 12032990 46 18336549305114750830 14325111 11 18339924921707308493 15775835 57 17632578257988757425 16945 1 18410564094137154758 17844478 74 17968094205313649749 20201158 50 18114184125000069451 20645477 70 18266448820515972263 20871998 22 17983301430420968550 21040471 1 18195241346249441188 23235685 24 18412821404314778818 23380061 451 17385718063082855843 23402655 69 18268412561405381213 2748010 2 18051118208241796718 29004967 10 18260829276129888176 > <PUBCHEM_SHAPE_MULTIPOLES> 199.93 5.68 1.21 0.74 4.03 0 -0.02 -0.03 1.34 -0.57 -0.06 0.2 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 404.234 > <PUBCHEM_SHAPE_VOLUME> 117.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB010569 (4-Propylphenol)