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Showing structure for FDB111739 (Chondroitin 4,6-disulfate)
101803212 -OEChem-12282205353D 58 59 0 1 0 0 0 0 0999 V2000 0.2193 0.3922 -3.5710 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7297 2.5455 1.1348 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0904 0.0525 0.3586 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6580 -1.1284 0.6309 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1800 0.9033 -0.2354 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0882 0.5694 -2.2023 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2506 -3.1965 1.6493 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0240 -0.3492 2.9950 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2054 1.5005 3.6968 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1668 1.1150 0.5716 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2703 1.4115 1.6536 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4555 1.9166 -0.9902 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2177 1.8880 -4.2219 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4159 -4.7071 1.4604 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4185 2.4021 -1.8906 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9803 -0.4692 -4.4567 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1490 0.0549 -3.2245 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1659 2.1540 1.8020 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8552 3.0071 2.1967 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9972 3.3955 -0.0105 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0348 -3.4358 -0.4364 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2233 -0.9888 -0.5694 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4194 -0.5763 -1.4297 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5485 -2.2596 0.2332 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6959 -0.3708 -0.5878 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0622 -2.4135 0.4724 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4810 0.0624 0.6788 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6323 0.5877 2.1066 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1050 0.7581 2.4806 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8708 1.5189 1.3980 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5792 0.9372 0.0204 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9809 1.0779 -0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4031 -4.5586 0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1047 1.8277 -1.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9091 -5.6241 -0.6939 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6450 -1.1632 -1.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6312 -1.4052 -2.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0543 -2.2130 1.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5586 -0.7368 -1.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5497 -2.9438 -0.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8904 -0.9565 0.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0925 1.5345 2.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5715 -0.2141 2.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6164 2.5853 1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0059 -0.0630 -0.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1109 1.7000 -1.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1644 1.4854 0.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0524 -3.4514 -1.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1313 -3.6031 1.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4958 -1.1954 2.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7791 2.3637 3.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5124 0.4704 1.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1427 -5.8668 -1.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1498 -6.5282 -0.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8100 -5.2693 -1.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8203 2.4989 -1.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2753 1.9777 -5.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6632 2.9050 2.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 1 16 2 0 0 0 0 1 17 2 0 0 0 0 2 10 1 0 0 0 0 2 18 1 0 0 0 0 2 19 2 0 0 0 0 2 20 2 0 0 0 0 3 22 1 0 0 0 0 3 27 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 5 31 1 0 0 0 0 6 23 1 0 0 0 0 7 26 1 0 0 0 0 7 49 1 0 0 0 0 8 28 1 0 0 0 0 8 50 1 0 0 0 0 9 29 1 0 0 0 0 9 51 1 0 0 0 0 10 32 1 0 0 0 0 11 30 1 0 0 0 0 11 52 1 0 0 0 0 12 34 1 0 0 0 0 12 56 1 0 0 0 0 13 57 1 0 0 0 0 14 33 2 0 0 0 0 15 34 2 0 0 0 0 18 58 1 0 0 0 0 21 24 1 0 0 0 0 21 33 1 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 36 1 0 0 0 0 23 25 1 0 0 0 0 23 37 1 0 0 0 0 24 26 1 0 0 0 0 24 38 1 0 0 0 0 25 32 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 27 28 1 0 0 0 0 27 41 1 0 0 0 0 28 29 1 0 0 0 0 28 42 1 0 0 0 0 29 30 1 0 0 0 0 29 43 1 0 0 0 0 30 31 1 0 0 0 0 30 44 1 0 0 0 0 31 34 1 0 0 0 0 31 45 1 0 0 0 0 32 46 1 0 0 0 0 32 47 1 0 0 0 0 33 35 1 0 0 0 0 35 53 1 0 0 0 0 35 54 1 0 0 0 0 35 55 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 101803212 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 8 6 10 5 3 4 11 9 2 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 43 1 1.67 10 -0.46 11 -0.68 12 -0.65 13 -0.68 14 -0.57 15 -0.57 16 -0.65 17 -0.65 18 -0.68 19 -0.65 2 1.67 20 -0.65 21 -0.73 22 0.28 23 0.28 24 0.3 25 0.28 26 0.56 27 0.56 28 0.28 29 0.28 3 -0.56 30 0.28 31 0.34 32 0.28 33 0.57 34 0.66 35 0.06 4 -0.56 48 0.37 49 0.4 5 -0.56 50 0.4 51 0.4 52 0.4 56 0.5 57 0.5 58 0.5 6 -0.46 7 -0.68 8 -0.68 9 -0.68 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 12.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 26 1 11 acceptor 1 11 donor 1 12 acceptor 1 13 acceptor 1 14 acceptor 1 15 acceptor 1 16 acceptor 1 17 acceptor 1 18 acceptor 1 19 acceptor 1 20 acceptor 1 21 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 3 12 15 34 anion 4 1 13 16 17 anion 4 2 18 19 20 anion 6 4 22 23 24 25 26 rings 6 5 27 28 29 30 31 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 35 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 10 > <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> 3 > <PUBCHEM_CONFORMER_ID> 061164CC00000001 > <PUBCHEM_MMFF94_ENERGY> 77.867 > <PUBCHEM_FEATURE_SELFOVERLAP> 132.28 > <PUBCHEM_SHAPE_FINGERPRINT> 10032420 55 17698406100948766415 12156800 1 16239489492034297135 12160290 23 17832745565238514731 12788726 201 17772731999837958830 15219462 58 17979952361495638393 15444296 8 16186080212299363710 17876694 64 17320420511736267462 17974551 9 17541097571702966389 17980427 23 17458346398488083245 18681886 176 17463455803025428748 21033648 29 18041284287606792760 23419403 2 17390481036265208108 23559900 14 16952000295997043625 25222932 49 17845632787231553959 27425 322 18059583455823011845 283562 15 17906445890194672146 3493558 16 17470708366495795933 376196 1 17632588123544928664 495365 180 18189053109781793850 550186 7 17628376057812800742 > <PUBCHEM_SHAPE_MULTIPOLES> 617.35 8.9 5.45 4.02 2.23 9.57 3.91 -13.42 -4.8 1.71 -1.99 -1.19 -1.85 0.99 > <PUBCHEM_SHAPE_SELFOVERLAP> 1247.61 > <PUBCHEM_SHAPE_VOLUME> 359.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB111739 (Chondroitin 4,6-disulfate)