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Showing structure for FDB093744 (O-Coumaric acid sulfate)
59950526 -OEChem-12282204313D 24 24 0 0 0 0 0 0 0999 V2000 -2.3896 -1.6172 0.1124 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2589 -0.7739 -0.7300 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9452 -3.1752 -0.0870 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2668 -1.2953 1.5223 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6622 -1.4400 -0.5627 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9075 -0.2489 -0.2761 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4989 -1.9725 0.2227 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2690 0.9185 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0036 0.5187 -0.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5028 2.2474 0.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0425 1.4479 -0.4328 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5361 3.1767 0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8087 2.7770 -0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3705 -0.0326 0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6706 0.2651 -0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6943 -0.7955 -0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4755 2.5933 0.7222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0371 1.1621 -0.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3554 4.2109 0.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6169 3.5012 -0.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0907 -1.0588 0.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0050 1.2655 -0.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5209 -3.8382 0.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6267 -0.9146 -0.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 2 9 1 0 0 0 0 3 23 1 0 0 0 0 6 16 1 0 0 0 0 6 24 1 0 0 0 0 7 16 2 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 14 1 0 0 0 0 9 11 2 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 11 18 1 0 0 0 0 12 13 2 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 15 2 3 0 0 0 14 21 1 0 0 0 0 15 16 1 0 0 0 0 15 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 59950526 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 13 16 10 14 6 9 15 7 5 8 2 4 3 12 11 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 1.67 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.18 15 -0.14 16 0.71 17 0.15 18 0.15 19 0.15 2 -0.27 20 0.15 21 0.15 22 0.15 23 0.5 24 0.5 3 -0.68 4 -0.65 5 -0.65 6 -0.65 7 -0.57 8 0.03 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 6 7 16 anion 4 1 3 4 5 anion 6 8 9 10 11 12 13 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> 1 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0392C5BE00000001 > <PUBCHEM_MMFF94_ENERGY> 40.6494 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.712 > <PUBCHEM_SHAPE_FINGERPRINT> 10616163 171 18339643322393337422 11357001 24 18336552611854408097 11680986 33 18269822263575977153 12553582 1 18338804536380666614 13380535 76 17910668765994493036 15042514 8 18266744588779573945 15279307 12 17971472893061324098 20510252 161 18342456985153390344 20645476 183 18043809771231503164 20645477 70 17543613684336777535 20871998 184 18130504150115577716 20871998 22 18195523916263711041 20871999 31 18335692815315581653 21524375 3 17551784829009223484 21665056 4 18049439236542575694 23402539 116 18198611151852247565 23557571 272 18272377456037541852 23559900 14 18198614433844980186 23728640 28 18122334684205892034 2748010 2 18269817861028595052 3091708 16 8990569712660020505 3312278 4 18410010992775936012 3421961 26 17978231887342806467 43471831 8 17689715255783641801 54173680 148 18411417276242125348 7364860 26 17763462120598983245 81228 2 18335416855071727617 8809292 202 18339640044911004904 9709674 26 18056195770293159670 > <PUBCHEM_SHAPE_MULTIPOLES> 297.91 6.22 3.53 0.79 7.95 0.64 0.15 -4 -0.44 -2.92 0.33 -0.36 -0.13 0.1 > <PUBCHEM_SHAPE_SELFOVERLAP> 609.736 > <PUBCHEM_SHAPE_VOLUME> 171.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB093744 (O-Coumaric acid sulfate)