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Showing structure for FDB010071 (4-Phenyl-2-butyl acetate)
61517 -OEChem-09042103543D 30 30 0 1 0 0 0 0 0999 V2000 2.8161 0.2272 0.3941 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3788 -1.3900 -1.1967 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7615 0.8526 -0.7048 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2266 1.2204 -0.4398 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0761 0.6638 0.5684 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4925 0.2188 0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3355 2.5728 0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4834 1.1722 0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7809 -1.1363 0.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7936 0.7608 -0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0911 -1.5477 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8248 -1.0420 -0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0974 -0.5990 -0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4718 -1.9739 0.8676 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3097 1.6601 -1.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6532 -0.0308 -1.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7760 1.2700 -1.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1092 1.5978 1.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3985 -0.0683 1.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9431 2.5423 1.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3901 2.8560 0.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8192 3.3571 -0.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2563 2.2336 0.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0035 -1.8824 0.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5771 1.4993 -0.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3277 -2.6065 -0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1174 -0.9193 -0.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9047 -1.9804 1.8018 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5050 -1.6655 1.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4763 -2.9870 0.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 12 1 0 0 0 0 2 12 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 7 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 9 11 2 0 0 0 0 9 24 1 0 0 0 0 10 13 2 0 0 0 0 10 25 1 0 0 0 0 11 13 1 0 0 0 0 11 26 1 0 0 0 0 12 14 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 61517 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 52 66 9 20 70 38 46 41 71 68 48 49 51 25 64 23 50 13 2 33 29 40 17 5 54 65 36 43 61 32 18 42 1 62 44 53 7 39 30 4 63 6 24 55 26 45 27 8 56 57 16 67 10 69 35 58 21 14 19 34 37 59 60 15 11 31 28 22 12 47 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.43 10 -0.15 11 -0.15 12 0.66 13 -0.15 14 0.06 2 -0.57 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 4 0.28 5 0.14 6 -0.14 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 2 acceptor 6 6 8 9 10 11 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <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> 0000F04D00000003 > <PUBCHEM_MMFF94_ENERGY> 29.5703 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18342730794072770631 10608611 8 18410291441102891429 10616163 171 18196938991992198551 10922523 26 18260547840140335781 11769659 78 18410852170431243343 12932764 1 18339378451374850197 13296908 3 18187088390225274131 14144814 61 18413395349411020617 14325111 11 18410294743985262145 14350558 41 18343306963333778540 15375462 6 18339643463720991821 15442244 35 18338235964109248656 15536298 74 18411417327813147698 18186145 218 17748821925896508857 20201158 50 18341616992466276182 20645477 56 18260826034136961821 20645477 70 18341333370169337631 20671657 53 18337392643191095672 21501502 16 18413112779270494353 21501925 9 18413100663114751586 22169311 21 18336820987476225901 2255824 54 18187089476962808718 23402539 116 18200583697619817677 23463225 33 18410856559813947407 23559900 14 18342168968994488760 3248919 1 17489599951987998241 5104073 3 18411422825967314841 58051976 100 18409450301927917831 7364860 26 18341896337540167136 74978 22 18409735049326758065 81539 233 18191869135682162772 93112 12 18409450293095324973 9709674 26 18338239378756000403 9882013 296 12103552079026043827 > <PUBCHEM_SHAPE_MULTIPOLES> 276.37 7.52 2.22 0.84 2.57 0.25 0.07 -2 -0.09 -1.87 -0.19 -0.41 -0.13 -0.17 > <PUBCHEM_SHAPE_SELFOVERLAP> 557.368 > <PUBCHEM_SHAPE_VOLUME> 161.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB010071 (4-Phenyl-2-butyl acetate)