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Showing structure for FDB023305 (4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid)
440741 -OEChem-09032120473D 25 25 0 0 0 0 0 0 0999 V2000 4.4635 -0.8706 -0.7211 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3263 -1.5458 1.0780 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8367 -1.5233 -0.1647 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9789 -0.2832 -0.6447 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9681 1.7175 -0.1557 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9874 -2.0577 -0.1821 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0951 0.1562 0.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1620 -0.6584 -0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2194 -0.4007 0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4765 0.4389 0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2738 1.5356 0.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4073 -0.0936 -0.3483 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5192 2.1004 0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5860 1.2858 -0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7305 -0.3131 -0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9578 0.5120 -0.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6802 1.0114 1.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2738 1.1248 -0.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4699 2.1971 0.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6598 3.1740 0.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5509 1.7397 -0.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0886 -2.4863 -0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7697 -2.6350 -0.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2396 -0.3032 -0.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8058 0.2204 -0.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 24 1 0 0 0 0 2 9 2 0 0 0 0 3 15 2 0 0 0 0 4 16 1 0 0 0 0 4 25 1 0 0 0 0 5 16 2 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 13 2 0 0 0 0 11 19 1 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 15 16 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 440741 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 24 78 23 74 61 69 88 29 84 37 59 62 76 7 90 42 70 30 6 8 27 3 58 89 48 82 68 41 49 52 57 28 21 46 47 4 2 44 75 51 85 20 79 39 10 43 13 40 71 55 9 22 26 11 45 16 53 65 77 25 12 72 19 60 35 73 38 54 31 15 14 80 83 32 5 56 67 33 63 87 34 64 36 66 50 17 18 86 81 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 1 -0.53 10 0.12 11 -0.15 12 0.08 13 -0.15 14 -0.15 15 0.51 16 0.72 19 0.15 2 -0.57 20 0.15 21 0.15 22 0.4 23 0.4 24 0.45 25 0.5 3 -0.57 4 -0.65 5 -0.57 6 -0.9 7 0.09 8 0.1 9 0.42 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 donor 1 10 anion 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 3 4 5 16 anion 6 7 8 11 12 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <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> 38 > <PUBCHEM_CONFORMER_ID> 0006B9A500000001 > <PUBCHEM_MMFF94_ENERGY> 50.3612 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.824 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 17749656403862284181 10608611 8 18337109097839928801 11265709 11 17756982312362577626 11401426 45 18413668015731404714 11471102 20 18411700997845375964 116883 192 17912933772874843900 12654215 9 18409169922278669768 12730499 353 18261117378737346931 13081056 2 18335701663296351157 14251717 144 18342459244517288406 14252887 29 10663825195264710532 14415576 193 18408888464054631980 14911166 2 18408892823868274534 15219456 202 18336551632649220458 15442244 35 18124880057797587904 15536298 74 18342173392589276832 16945 1 18338252504697783482 18186145 218 18260542333744316213 200 152 17918275346111801833 20606313 2 18411419531532498376 20645477 70 18201723946431848822 21119208 17 18131350804075596767 21637258 2 15410063855564432172 221357 26 18413102841064604101 221490 88 18339650065133075058 22289505 5 18336256839068966173 231179 274 17458614618952923605 23402539 116 18334850632664079636 23402655 69 18413109471982178732 23559900 14 18412545418944563090 25 1 18333449824421603034 2748010 2 18122361326393950354 276578 36 16298098787627915368 3060560 45 18342175562006736614 4028521 119 18114170926882216445 4047638 21 18040998462117861216 4072396 5 18335971005433302834 4463277 69 16701190655725026502 4990 188 18413673499866649542 5104073 3 18410856594020653923 5281201 14 18411704287579406413 543358 83 18341055094821813080 633830 44 18187642535163448759 77779 3 18412263960736336325 93112 12 18412543227952066287 9709674 26 18338238300629479859 > <PUBCHEM_SHAPE_MULTIPOLES> 294.94 8.64 1.89 0.76 6.18 0.14 -0.06 0.99 2.54 -0.83 -0.07 -0.02 -0.09 0.3 > <PUBCHEM_SHAPE_SELFOVERLAP> 623.102 > <PUBCHEM_SHAPE_VOLUME> 163.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB023305 (4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid)