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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB022824 (Hyaluronic acid)
53477741 -OEChem-10181913143D 56 57 0 1 0 0 0 0 0999 V2000 0.0312 0.7156 -0.2832 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0265 0.1028 -0.2999 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6416 0.4605 1.4342 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7119 2.7040 0.8632 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7574 -2.1706 -0.7261 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0628 3.2272 -0.8851 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2187 -0.4059 -1.0294 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8148 2.4391 -1.4696 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8977 1.9570 0.4706 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0430 -2.0777 1.1074 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0621 -1.0644 2.8983 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2377 -2.6323 -2.0245 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0038 -1.9962 0.0793 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2408 0.4269 0.3005 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7907 -0.8533 -0.3358 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1740 1.6169 0.0660 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6144 1.2552 0.4372 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8866 1.3808 0.6445 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2662 -1.0602 0.0237 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8323 2.3289 -0.0930 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8146 1.5515 -0.9681 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5154 0.4670 -0.1466 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5137 -0.3571 0.6568 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5948 2.3763 0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2120 -1.1799 1.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2952 -2.7859 -0.8073 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9326 -2.7092 -0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4405 0.1722 -1.4615 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4544 -3.8892 -0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1190 0.2522 1.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7052 -0.7604 -1.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1100 1.9279 -0.9838 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7014 1.0335 1.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3251 1.9841 1.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3606 -1.2721 1.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3911 2.9283 0.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3132 1.1253 -1.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2221 0.9332 0.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 -1.0340 0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 -2.2194 1.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5990 2.5876 -0.9668 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3533 3.2919 0.6559 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8743 2.4824 1.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6865 3.7981 -1.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2517 2.8627 -0.7111 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7180 -3.1091 0.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2850 -3.5293 -0.7721 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7217 -1.9532 -0.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5049 2.6836 0.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2838 0.8008 -2.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9582 0.7215 -0.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0957 -0.6464 -1.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9919 -3.4970 0.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1792 -4.3335 -0.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2512 -4.6584 0.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5125 -2.6274 1.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 18 1 0 0 0 0 2 17 1 0 0 0 0 2 19 1 0 0 0 0 3 18 1 0 0 0 0 3 23 1 0 0 0 0 4 16 1 0 0 0 0 4 43 1 0 0 0 0 5 19 1 0 0 0 0 5 27 1 0 0 0 0 6 20 1 0 0 0 0 6 44 1 0 0 0 0 7 22 1 0 0 0 0 7 28 1 0 0 0 0 8 21 1 0 0 0 0 8 45 1 0 0 0 0 9 24 1 0 0 0 0 9 49 1 0 0 0 0 10 25 1 0 0 0 0 10 56 1 0 0 0 0 11 25 2 0 0 0 0 12 26 2 0 0 0 0 13 15 1 0 0 0 0 13 26 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 30 1 0 0 0 0 15 19 1 0 0 0 0 15 31 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 17 24 1 0 0 0 0 17 33 1 0 0 0 0 18 20 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 25 1 0 0 0 0 23 39 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 26 29 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 53477741 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 83 22 28 68 9 25 57 20 76 69 62 86 73 51 33 40 43 70 12 13 44 75 36 85 17 11 56 8 66 80 6 67 61 47 41 49 26 79 82 74 46 78 71 27 16 50 64 38 59 53 37 42 72 23 4 55 58 63 39 7 48 32 54 29 45 31 19 65 60 77 18 34 30 1 84 24 35 81 15 52 21 3 10 5 14 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 35 1 -0.56 10 -0.65 11 -0.57 12 -0.57 13 -0.73 14 0.28 15 0.3 16 0.28 17 0.28 18 0.56 19 0.56 2 -0.56 20 0.28 21 0.28 22 0.28 23 0.34 24 0.28 25 0.66 26 0.57 27 0.28 28 0.28 29 0.06 3 -0.56 4 -0.68 40 0.37 43 0.4 44 0.4 45 0.4 49 0.4 5 -0.56 56 0.5 6 -0.68 7 -0.56 8 -0.68 9 -0.68 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 20 1 1 acceptor 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 13 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 3 10 11 25 anion 6 2 14 15 16 17 19 rings 6 3 18 20 21 22 23 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 29 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 9 > <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> 0330016D00000002 > <PUBCHEM_MMFF94_ENERGY> 81.0256 > <PUBCHEM_FEATURE_SELFOVERLAP> 101.694 > <PUBCHEM_SHAPE_FINGERPRINT> 10616163 171 18411984659028960083 12422481 6 17547541818191145002 12553582 1 18127117800167573470 12592029 89 18339646620859090547 12633257 1 18189046521734621259 12788726 201 18196653110663709739 13140716 1 18342166778872469289 13583140 156 17677067788573462609 13726171 33 18198926853059609409 14117953 113 18049997797039459959 15537594 2 18186810153358869352 1601671 61 18339643339161217136 16752209 62 18271522099872361227 17349148 13 18271515413041031989 18681886 176 18342177786699757128 19319366 153 17676211256388492338 19591789 44 18341615983586727095 20600515 1 17988061340927642600 20905425 154 17694500347562531910 21033648 29 17489012825479058466 23558518 356 17757274056579471876 23559900 14 18060701689018571680 23598291 2 18114457877746693248 312423 11 18260823834754548995 338550 245 18411696547979961783 34934 24 18334297574373963648 350125 39 18340775939718181941 465052 167 18042130868921406201 59755656 215 18342177739918918639 90525 40 18411984649985227912 > <PUBCHEM_SHAPE_MULTIPOLES> 521.39 10.17 4.09 1.49 3.63 1.53 0.53 -1.6 -0.8 2.07 -0.77 -2.12 0.5 -2.09 > <PUBCHEM_SHAPE_SELFOVERLAP> 1067.664 > <PUBCHEM_SHAPE_VOLUME> 295.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB022824 (Hyaluronic acid)