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Showing structure for FDB029855 (5-(3',4'-Dihydroxyphenyl)-valeric acid)
49831816 -OEChem-09042101553D 29 29 0 0 0 0 0 0 0999 V2000 -3.9558 -2.0728 -0.0924 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9924 -0.5068 1.1718 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1608 0.2662 0.8033 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4893 0.1733 -0.9348 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2322 0.0868 0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1995 0.3465 -1.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6797 0.1870 -0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2291 0.3220 -0.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6968 -0.1494 0.6835 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9460 -0.8745 -0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8334 1.4958 -0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2671 -0.8975 -0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1546 1.4729 0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1282 -0.1258 0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8714 0.2763 0.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0858 0.8037 0.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0623 -0.9102 0.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4006 1.3187 -1.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3233 -0.3938 -1.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8683 1.1988 -0.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8181 -0.4954 -1.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6074 0.5711 1.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4937 -1.1539 1.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4724 -1.7890 -0.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2843 2.4336 -0.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6130 2.3945 0.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3790 -2.7767 -0.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9221 -0.5036 0.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4097 1.1662 1.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 27 1 0 0 0 0 2 14 1 0 0 0 0 2 28 1 0 0 0 0 3 15 1 0 0 0 0 3 29 1 0 0 0 0 4 14 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 8 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 9 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 14 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 12 1 0 0 0 0 10 24 1 0 0 0 0 11 13 2 0 0 0 0 11 25 1 0 0 0 0 12 15 2 0 0 0 0 13 15 1 0 0 0 0 13 26 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 49831816 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 72 83 29 21 80 5 74 33 12 37 35 62 69 82 77 52 39 40 14 85 66 88 48 71 91 32 2 27 75 63 15 18 89 13 79 22 11 9 81 16 42 34 73 38 3 76 6 84 68 51 45 90 8 61 46 36 25 55 17 54 31 78 65 49 43 20 30 53 41 28 10 26 56 47 87 70 4 50 24 64 44 59 67 7 58 23 86 19 57 60 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.53 10 -0.15 11 -0.15 12 0.08 13 -0.15 14 0.66 15 0.08 2 -0.65 24 0.15 25 0.15 26 0.15 27 0.45 28 0.5 29 0.45 3 -0.53 4 -0.57 6 0.14 8 -0.14 9 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 donor 1 2 acceptor 1 3 donor 1 4 acceptor 3 2 4 14 anion 4 5 6 7 9 hydrophobe 6 8 10 11 12 13 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <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> 57 > <PUBCHEM_CONFORMER_ID> 02F85F8800000001 > <PUBCHEM_MMFF94_ENERGY> 24.3388 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.583 > <PUBCHEM_SHAPE_FINGERPRINT> 10912923 1 18114183038726771104 11046707 91 18260826029224302807 12236239 1 17822014207006958333 12251169 10 18412546509259841677 13167823 11 18261388928107829426 13214271 11 17846497032865725933 13288520 33 17458064863423703177 13675066 3 17489867150804504044 14123238 8 17967535666655456132 1420 363 15574716881116767840 14251718 22 11386371447886037288 17834072 33 18186523224285239828 1813 80 17168436960680071814 19050596 39 18410857684989981436 200 152 16515683342434412260 20645477 56 16773788212972428348 20645477 70 14273724119912218616 20828058 44 18412825789423666542 20871999 31 7925915868097137751 21650355 55 18341050800461249885 2297311 6 18201732738377726588 23175994 123 16702305658677580512 23402539 116 18334007302570754663 23557571 272 17987813912119854532 23559900 14 18338227292691655841 351380 3 17748825224136090818 42 15 18411135836062743164 5104073 3 18269840963594020137 542803 24 18131351916947022868 573450 72 18334289847247561960 > <PUBCHEM_SHAPE_MULTIPOLES> 285.22 12.88 1.29 0.92 15.99 0.18 0.01 1.74 -3.19 -1.93 0 0.56 -0.02 -0.5 > <PUBCHEM_SHAPE_SELFOVERLAP> 579.982 > <PUBCHEM_SHAPE_VOLUME> 165.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB029855 (5-(3',4'-Dihydroxyphenyl)-valeric acid)