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Showing structure for FDB013896 (Methyl hexanoate)
7824 -OEChem-09042106473D 23 22 0 0 0 0 0 0 0999 V2000 2.7620 0.7607 0.0122 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8553 -1.3600 -0.0208 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1165 0.4595 -0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7953 -0.3150 -0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3148 -0.4865 0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4235 0.6064 -0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6289 0.2783 0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7378 -0.1423 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0770 0.1988 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1720 1.0498 -0.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1480 1.1655 0.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7526 -0.9269 0.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7576 -1.0127 -0.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3037 -1.1748 -0.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2487 -1.0954 0.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3958 1.2064 -0.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3997 1.2800 0.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6852 0.9507 0.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7416 0.8759 -0.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4720 -0.4174 0.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7970 1.0210 0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2709 -0.4065 -0.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1918 -0.4007 0.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 8 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 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 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7824 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 48 52 19 44 40 32 50 30 6 49 7 27 4 37 45 25 3 47 21 34 51 2 14 24 26 28 8 46 20 22 5 38 43 36 17 16 9 15 41 33 31 11 18 39 35 42 10 23 13 29 12 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 5 1 -0.43 2 -0.57 6 0.06 8 0.66 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 2 acceptor 1 7 hydrophobe 4 3 4 5 6 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 9 > <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> 00001E9000000001 > <PUBCHEM_MMFF94_ENERGY> 2.6544 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 11062470 55 18410575093590649609 12932764 1 16988266608627910281 14325111 11 18410856542908319791 17834076 25 18333453144563100621 18342897 14 18060422404601366921 190213 19 17346884459209372137 20201158 50 18333453144468239683 20279233 1 17894919524836968867 20645477 70 18340201874136775927 20719005 15 18410573993746660481 22485316 2 18335135389038093291 23402539 116 17240755211814035823 23402655 69 18341326713270702661 3248919 1 14418141660288918921 > <PUBCHEM_SHAPE_MULTIPOLES> 173.48 8.31 0.93 0.6 2.8 0.15 0 -0.61 0.26 -0.27 -0.01 0.05 -0.01 0.02 > <PUBCHEM_SHAPE_SELFOVERLAP> 311.314 > <PUBCHEM_SHAPE_VOLUME> 112.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB013896 (Methyl hexanoate)