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Showing structure for FDB022447 (N-Acetylglutamic acid)
185 -OEChem-10181907093D 24 23 0 1 0 0 0 0 0999 V2000 0.8092 2.9227 0.8602 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6664 2.2255 -1.2947 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7558 -0.7502 -1.1228 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4941 -1.6515 1.1929 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3239 -0.9417 1.0963 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5100 -0.2760 -0.4074 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7623 0.5695 0.4886 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6351 0.0212 0.8021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5932 -0.0878 -0.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7515 1.9646 -0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3154 -1.3188 0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9618 -0.6221 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9610 -2.0553 -1.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3300 0.6161 1.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5363 -0.9696 1.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1010 0.6660 1.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1643 -0.7581 -1.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7403 0.9001 -0.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4147 -0.1149 -1.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7496 -2.7094 -0.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2090 -2.6595 -1.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4054 -1.3476 -1.8247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7840 3.8258 0.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6380 -1.1132 -0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 23 1 0 0 0 0 2 10 2 0 0 0 0 3 12 1 0 0 0 0 3 24 1 0 0 0 0 4 11 2 0 0 0 0 5 12 2 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 12 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 11 13 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 185 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 112 93 18 96 107 79 102 26 73 37 100 111 106 66 17 89 74 81 75 46 92 53 115 27 80 76 7 86 40 47 105 108 21 91 99 51 101 97 70 90 24 57 11 109 82 95 94 72 6 29 35 16 39 67 88 114 52 34 30 10 9 103 41 83 22 85 110 113 64 45 65 55 3 19 54 25 28 50 38 87 104 13 56 61 68 98 33 59 12 42 5 8 43 4 32 44 36 71 23 2 20 58 31 49 48 63 78 60 15 77 62 84 69 14 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.65 10 0.66 11 0.57 12 0.66 13 0.06 19 0.37 2 -0.57 23 0.5 24 0.5 3 -0.65 4 -0.57 5 -0.57 6 -0.73 7 0.36 9 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 3 1 2 10 anion 3 3 5 12 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 13 > <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> 2 > <PUBCHEM_CONFORMER_ID> 000000B900000001 > <PUBCHEM_MMFF94_ENERGY> 16.3749 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.716 > <PUBCHEM_SHAPE_FINGERPRINT> 1 1 18050004690515054812 11322862 65 17118060425633872086 18410436 195 18411692162786450776 20339313 130 18411992355325518019 20361792 2 18339929220658627791 20645477 70 18339354292706316271 20671657 53 18335413543831108403 20708731 107 18190192349957310533 20711985 327 18272930509716367330 20711985 344 17978795605852397266 20871998 22 18342456993849008154 21524375 3 17471569305359039048 22112679 90 17913803585251375384 23419403 2 17829565640414496028 23500284 214 10666101163149884654 23557571 272 18194954150666416634 449060 23 18129951057075625350 6049 1 17822010952070379963 7364860 26 18270681007652143784 81228 2 17977666407463419008 81539 233 18117553157429289956 > <PUBCHEM_SHAPE_MULTIPOLES> 233.21 5.16 2.61 1.18 3.45 2.11 0.05 -4.69 0.61 -1.75 0.16 -0.04 -0.09 0.12 > <PUBCHEM_SHAPE_SELFOVERLAP> 448.789 > <PUBCHEM_SHAPE_VOLUME> 140.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB022447 (N-Acetylglutamic acid)