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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 FDB000591 (Eupatilin)
5273755 -OEChem-09042102053D 41 43 0 0 0 0 0 0 0999 V2000 -0.2102 0.4988 -0.2112 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7333 0.5350 -0.1282 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4307 -1.8492 0.1308 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5042 1.9419 0.7562 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3032 2.8823 -0.4248 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1257 -3.0695 0.2325 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0879 -0.0995 -0.2652 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2991 -0.7279 -0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5811 0.4573 -0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4895 -0.6907 -0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9569 -0.5326 -0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6955 -0.7104 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5605 -1.9927 0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0872 -1.8945 0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2576 1.6702 -0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3696 0.5043 -0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6524 1.6921 -0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5520 0.6417 0.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7562 -1.5567 -0.6377 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9382 0.7907 0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7333 -0.2339 -0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1424 -1.4076 -0.6829 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3594 0.6974 1.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6792 2.9980 -0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8258 -0.5444 0.8714 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4620 -2.8212 0.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7008 2.5965 -0.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9506 1.4490 0.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3334 -2.4769 -1.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7558 -2.2073 -1.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8532 -2.6223 0.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2608 2.7119 -0.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1310 -0.1516 1.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4412 0.7372 0.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0401 1.6302 1.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7118 3.3218 -0.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3337 2.6802 -1.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1468 3.8421 0.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6754 -1.6169 1.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5302 0.0134 1.7655 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8876 -0.3643 0.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 16 1 0 0 0 0 2 23 1 0 0 0 0 3 12 1 0 0 0 0 3 31 1 0 0 0 0 4 20 1 0 0 0 0 4 24 1 0 0 0 0 5 17 1 0 0 0 0 5 32 1 0 0 0 0 6 13 2 0 0 0 0 7 21 1 0 0 0 0 7 25 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 11 18 2 0 0 0 0 11 19 1 0 0 0 0 12 16 2 0 0 0 0 13 14 1 0 0 0 0 14 26 1 0 0 0 0 15 17 2 0 0 0 0 15 27 1 0 0 0 0 16 17 1 0 0 0 0 18 20 1 0 0 0 0 18 28 1 0 0 0 0 19 22 2 0 0 0 0 19 29 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 30 1 0 0 0 0 23 33 1 0 0 0 0 23 34 1 0 0 0 0 23 35 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5273755 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 8 5 2 7 3 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.16 10 0.05 11 0.03 12 0.08 13 0.47 14 -0.14 15 -0.15 16 0.08 17 0.08 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 0.08 22 -0.15 23 0.28 24 0.28 25 0.28 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.53 30 0.15 31 0.45 32 0.45 4 -0.36 5 -0.53 6 -0.57 7 -0.36 8 0.09 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 6 1 8 9 10 13 14 rings 6 11 18 19 20 21 22 rings 6 8 9 12 15 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <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> 12 > <PUBCHEM_CONFORMER_ID> 0050789B00000001 > <PUBCHEM_MMFF94_ENERGY> 107.8978 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.781 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18259990383080853432 10319926 262 18338220649020574418 10411042 1 17904765827932876139 11405975 8 18335698373614899898 11595378 159 17313653876339076716 12107183 9 17901656082383279922 12236239 1 17385443232885035278 12390115 104 18198354965917204009 12403259 415 18335983078080261877 12596602 18 16370735849821040685 12838862 33 18335968784956536885 13402501 40 18413105052513688984 14341114 176 18409733979795895000 14790565 3 18268999691856009945 15042514 8 18262524831278678835 15196674 1 18411418453052368118 15961568 22 18041279997525652708 17844677 252 18409736187677909112 20645477 56 18407760326469724135 21033648 29 18339068316224220721 21065198 57 18410574007259654190 21236236 1 18341894134528042343 21279426 13 18196655081831990534 21315763 129 18411134762394733220 21315764 268 18333725814809784764 21421861 104 17605825929521901602 21859007 373 17679283205555517068 22224240 67 18409456869660816515 23227448 37 18339921622840109685 23402539 116 18411976979458838055 23559900 14 18343301423501654758 245318 6 16666002194796706980 2838139 119 18411973650648044117 3004659 81 18410011044684984256 335352 9 18411981360842178326 34797466 226 17989214745461890788 350125 39 18410294722737090708 3545911 37 18412546492158885764 4073 2 18114465673550581938 4214541 1 18410573985483780052 495365 180 17632284688695669890 5104073 3 18336825411492936650 5283173 99 18411417297832987048 59755656 215 18340489972311506358 59755656 520 17240201040610751018 9709674 26 18341899588682996798 9995097 60 18343301470614140250 > <PUBCHEM_SHAPE_MULTIPOLES> 473.4 15.3 2.72 0.77 5.18 0.59 0.08 4.8 2.46 -0.38 -0.14 0.09 0.04 0.56 > <PUBCHEM_SHAPE_SELFOVERLAP> 1039.739 > <PUBCHEM_SHAPE_VOLUME> 256.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB000591 (Eupatilin)