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Showing structure for FDB010570 (1-Methoxy-4-propylbenzene)
7702 -OEChem-09042104473D 25 25 0 0 0 0 0 0 0999 V2000 3.2074 0.3506 0.2852 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3454 -0.0247 -0.6403 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8779 0.0743 -0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1419 -0.1968 0.6608 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2890 1.3206 -0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0940 -1.0794 -0.3799 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6394 -0.2626 0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0838 1.4132 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2789 -0.9869 -0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8679 0.2596 0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9496 -0.8680 0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6920 0.8713 -1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5533 -0.8646 -1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8243 -1.1119 1.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9324 0.6375 1.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8891 2.2267 -0.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5423 -2.0561 -0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9961 0.6552 -0.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8895 -1.1082 -0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1796 -0.3864 1.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5368 2.3868 0.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8282 -1.9221 -0.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9168 -1.3613 -0.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6305 -1.5315 1.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9959 -0.6087 0.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 5 2 0 0 0 0 3 6 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 8 1 0 0 0 0 5 16 1 0 0 0 0 6 9 2 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 10 2 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7702 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.36 10 0.08 11 0.28 16 0.15 17 0.15 2 0.14 21 0.15 22 0.15 3 -0.14 5 -0.15 6 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 7 hydrophobe 6 3 5 6 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00001E1600000001 > <PUBCHEM_MMFF94_ENERGY> 29.5739 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 18412265042730406823 11062470 55 11815897859672743035 11543360 7 15430329030973414038 12032990 46 18337111176931024158 12251169 10 18342178882021535843 124424 183 18186516601466592797 14252887 29 18343029860586718210 14943859 89 14261349150368431551 16945 1 18341885299225958908 17844478 74 18113615672982545405 19026448 5 15913317022723520860 200 152 18201990054695848479 20201158 50 18187367623287332027 20281407 28 17603307055075879395 20871998 22 18198632042251135910 21501502 16 18120938574984418231 23380061 451 17603862278304027115 23402539 116 14261346930255429009 23402655 69 18124855899535372589 23559900 14 7997678815063376806 2748010 2 18053656976174064452 53655031 270 18201441350368291041 > <PUBCHEM_SHAPE_MULTIPOLES> 220.51 6.86 1.25 0.75 3.09 0.23 0.01 -1.62 -1.7 -0.54 0.04 0.25 -0.03 0.05 > <PUBCHEM_SHAPE_SELFOVERLAP> 443.223 > <PUBCHEM_SHAPE_VOLUME> 131.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB010570 (1-Methoxy-4-propylbenzene)