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Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
Your source for quantitative metabolomics technologies and bioinformatics.
Showing structure for FDB020369 (Maltitoll)
493591 -OEChem-09032120333D 47 47 0 1 0 0 0 0 0999 V2000 -1.6803 0.2613 1.2718 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0258 -0.3376 -0.3171 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9347 -2.9921 -0.2663 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7619 -2.6532 -0.7831 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4764 0.1080 -1.1254 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1309 -2.0166 -0.0300 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1302 2.3519 0.3320 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4283 2.8835 1.4036 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7222 -0.3260 1.6122 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4095 3.3819 -1.8929 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1207 -0.5532 0.2271 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7362 -1.9810 0.3343 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8419 -1.5692 -0.6357 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8688 -0.7886 0.7414 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6080 -0.3596 -0.0960 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6483 0.7560 0.3393 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1989 0.1949 0.1862 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3662 -0.6471 -0.3557 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2990 1.6918 -0.1702 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3802 1.9064 1.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7447 -0.2147 0.1833 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3610 1.9745 -1.6707 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9076 -1.0712 -0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1950 -2.4193 1.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4372 -1.3707 -1.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2498 -1.1638 1.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2379 -0.6687 0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1206 1.1659 -0.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2106 0.1392 1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3743 -0.6114 -1.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1555 2.1595 0.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1086 2.3733 0.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8976 1.5717 1.9303 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9409 0.8354 -0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4764 -2.5944 -1.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1305 -2.8593 0.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9260 0.4185 -1.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2430 1.5316 -2.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4657 1.6033 -2.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9770 -1.0644 -1.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8196 -2.1057 0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1480 -2.0956 0.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1238 2.2281 1.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8458 2.4789 2.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5878 -0.0286 1.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2105 3.7184 -1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2241 0.3550 -0.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 2 14 1 0 0 0 0 2 17 1 0 0 0 0 3 12 1 0 0 0 0 3 35 1 0 0 0 0 4 13 1 0 0 0 0 4 36 1 0 0 0 0 5 15 1 0 0 0 0 5 37 1 0 0 0 0 6 18 1 0 0 0 0 6 42 1 0 0 0 0 7 19 1 0 0 0 0 7 43 1 0 0 0 0 8 20 1 0 0 0 0 8 44 1 0 0 0 0 9 21 1 0 0 0 0 9 45 1 0 0 0 0 10 22 1 0 0 0 0 10 46 1 0 0 0 0 11 23 1 0 0 0 0 11 47 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 24 1 0 0 0 0 13 15 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 16 1 0 0 0 0 15 27 1 0 0 0 0 16 20 1 0 0 0 0 16 28 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 29 1 0 0 0 0 18 21 1 0 0 0 0 18 30 1 0 0 0 0 19 22 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 21 23 1 0 0 0 0 21 34 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 493591 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 17 19 12 44 56 43 45 47 30 54 24 32 58 5 22 57 38 49 3 53 21 20 10 28 46 33 39 26 8 36 15 52 4 2 23 34 51 16 37 40 31 41 13 35 18 27 55 42 6 29 11 7 25 9 50 14 48 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.56 10 -0.68 11 -0.68 12 0.28 13 0.28 14 0.56 15 0.28 16 0.28 17 0.28 18 0.28 19 0.28 2 -0.56 20 0.28 21 0.28 22 0.28 23 0.28 3 -0.68 35 0.4 36 0.4 37 0.4 4 -0.68 42 0.4 43 0.4 44 0.4 45 0.4 46 0.4 47 0.4 5 -0.68 6 -0.68 7 -0.68 8 -0.68 9 -0.68 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 21 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 1 12 13 14 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 9 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0007881700000001 > <PUBCHEM_MMFF94_ENERGY> 66.5625 > <PUBCHEM_FEATURE_SELFOVERLAP> 106.693 > <PUBCHEM_SHAPE_FINGERPRINT> 10756046 5 18191024710408788751 11315181 36 18410292523845872986 12553582 1 17967813825859353352 12788726 201 17986133970485693809 13009979 54 18338807804718747745 13140716 1 18267876149658976435 13583140 156 16702012063698564982 14178342 30 18413109433285470002 14181834 199 18115033029586444148 15420108 30 17835800798983030161 15442244 35 18410016554484420676 16945 1 18270409394315925243 17349148 13 18411979191113670630 17492 89 18192993952914732042 17980427 23 18201723950658653428 1813 80 17968106278819925932 18981168 100 15937551435794447469 192875 21 18341890822780878365 200 152 16988839479871740131 20600515 1 18338530659591272188 21267235 1 18412553123272379915 21501502 16 18265624349623718749 23402539 116 18201714042516585455 23419403 2 17979314790184511556 23557571 272 17632582621506913561 23558518 356 18189909784211991827 23559900 14 18129932481473478160 23598291 2 18334303105816853628 25147074 1 18266477549145883521 2748010 2 17471306054223860397 312423 11 18191319366793234763 34934 24 18188209776000253946 350125 39 18337117847289378993 6992083 37 18335427828744635181 7471813 234 18199178675554909780 74978 22 17969224597524266170 7615 1 18339657744455491921 81228 2 18190751834215086864 9981440 41 17325491497865821584 > <PUBCHEM_SHAPE_MULTIPOLES> 408.77 8.86 3.22 1.27 7.67 1.11 -0.14 -2.77 0.28 -1.6 -0.76 -0.08 0.82 -1.71 > <PUBCHEM_SHAPE_SELFOVERLAP> 813.026 > <PUBCHEM_SHAPE_VOLUME> 238.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB020369 (Maltitoll)