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Showing structure for FDB002584 (Chrysophanol)
10208 -OEChem-09042103043D 29 31 0 0 0 0 0 0 0999 V2000 2.0123 -2.7748 -0.0017 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5239 -2.4151 0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0477 2.8982 -0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0789 -2.2270 0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1025 0.7994 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9532 -0.5891 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5783 -0.3168 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.0716 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3928 -1.1979 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0831 1.6805 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3838 1.3637 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0850 -1.4132 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5090 0.5388 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8595 -0.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3599 -0.8466 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5608 1.8957 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9848 -0.0564 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8357 1.3291 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8734 1.1412 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5138 2.4433 0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2424 -1.4825 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4713 2.9787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9827 -0.4870 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7134 1.9692 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8828 2.1000 -0.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2101 1.3049 1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5947 0.4902 -0.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9091 -3.1507 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2407 -2.7125 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 28 1 0 0 0 0 2 9 2 0 0 0 0 3 10 2 0 0 0 0 4 14 1 0 0 0 0 4 29 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 11 13 2 0 0 0 0 11 20 1 0 0 0 0 12 15 2 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 14 17 2 0 0 0 0 15 21 1 0 0 0 0 16 18 2 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 19 26 1 0 0 0 0 19 27 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10208 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.53 10 0.4 11 -0.15 12 0.08 13 -0.14 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.14 2 -0.57 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 28 0.45 29 0.45 3 -0.57 4 -0.53 5 0.09 6 0.09 7 0.09 8 0.09 9 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 donor 6 5 6 11 12 13 15 rings 6 5 6 7 8 9 10 rings 6 7 8 14 16 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 57 > <PUBCHEM_CONFORMER_ID> 000027E000000001 > <PUBCHEM_MMFF94_ENERGY> 59.968 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.562 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18409157835681607603 10411042 1 17257653851357525250 10493431 412 18341623568715496841 10498660 4 18410014316880403660 10608611 8 18410571751795051869 10616163 171 18411140272331696615 10863032 1 18341049635855004801 10967382 1 18338797814571731815 11132069 177 18410570682332390504 11471102 20 18410852140318980156 12236239 1 17822006562851537564 12403814 3 17603299362626201557 12954195 1 17986132729314017828 13132413 78 18412545443875967197 13140716 1 18265901250412773691 13221675 6 18411418435925285438 13380535 76 18409448098472629202 138480 1 17834113048576572642 14790565 3 18338247075453939596 15196674 1 18410856538175502598 15442244 35 18122624946748759626 15536298 74 18342458097718750862 16945 1 18266741474869989125 193761 8 17834114139133788261 19591789 44 18267304416270561508 200 152 18059568118463123101 20510252 161 18271808994955595920 20739085 24 17905076688658653161 21267235 1 18410583889346328047 21421861 104 17898003543188694898 21501502 16 18339077090535833938 2334 1 18410855456002058019 23366157 5 18041565711682075658 23402539 116 18342167908242756412 23463225 33 18337110072797244981 23559900 14 18270115687631369902 238 59 16165491913030388229 2748010 2 18411139104237449863 3312278 4 18412829087879636537 335352 9 17906452125842886541 34934 24 18410568470645538693 350125 39 18193843866976130841 4409770 3 16022811536436954438 474 4 17603874454884691684 5104073 3 18410293588306517274 53812653 166 18342454854802385576 7364860 26 18269556040312574950 8809292 202 18334299755542110523 9709674 26 18411705374137761686 > <PUBCHEM_SHAPE_MULTIPOLES> 367.53 7.28 2.72 0.6 1.72 0.51 0 -1.12 0 -0.19 0 0.01 -0.02 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 833.541 > <PUBCHEM_SHAPE_VOLUME> 190.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB002584 (Chrysophanol)