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Showing structure for FDB000578 (Xanthotoxol)
65090 -OEChem-09042102053D 21 23 0 0 0 0 0 0 0999 V2000 2.9468 -1.0646 0.0015 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8911 -1.0018 -0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4203 -2.5174 -0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1774 -0.8652 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8403 0.9054 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5765 1.0487 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7152 -0.4807 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6386 -0.3447 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6714 1.6917 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4981 -1.1579 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2363 1.1664 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8194 1.8046 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8604 -0.0594 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9955 1.1728 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0905 -0.2980 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7433 2.7760 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7263 2.1297 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7749 2.8881 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8951 -0.3697 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9239 1.7334 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5207 -2.7651 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 13 1 0 0 0 0 2 8 1 0 0 0 0 2 15 1 0 0 0 0 3 10 1 0 0 0 0 3 21 1 0 0 0 0 4 15 2 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 8 10 2 0 0 0 0 9 16 1 0 0 0 0 11 13 2 0 0 0 0 11 17 1 0 0 0 0 12 14 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 65090 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.28 10 0.08 11 -0.15 12 -0.18 13 -0.01 14 -0.14 15 0.71 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.23 20 0.15 21 0.45 3 -0.53 4 -0.57 6 0.03 7 0.14 8 0.08 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 3 donor 1 4 acceptor 5 1 5 7 11 13 rings 6 2 6 8 12 14 15 rings 6 5 6 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <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> 3 > <PUBCHEM_CONFORMER_ID> 0000FE4200000001 > <PUBCHEM_MMFF94_ENERGY> 37.3773 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.577 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18337942394620501667 10608611 8 18410570656583990940 108231 29 18273214235203434360 10967382 1 18410575131992121700 11132069 177 18410569565698922336 11471102 20 18410568492331501829 11806522 49 18339639053089875919 12032990 46 18412268311290202862 13140716 1 17978226393730981738 13221675 6 18411417319318197487 13380535 76 18408603643219321803 14144814 61 18410573972298366808 14325111 11 18410856542586858720 14614273 12 18188484666829250565 14993402 34 18260834825512659916 15196674 1 18410856546765606084 15309172 13 18411990164791846979 15442244 35 18122906417425078874 15536298 74 18343582915436188190 15775835 57 18342461443144956952 16945 1 18266459999972542660 18186145 218 18342462504302715380 193761 8 17762338011635597700 200 152 18130496497090478557 20201158 50 18408886217913148163 20510252 161 18272652341854243896 20645476 183 17823435948946500718 20645477 70 18270113509787363775 21267235 1 18410865355780583374 21501502 16 18265050228307191387 2334 1 18410573989720893932 23402539 116 18342165696044546142 23402655 69 18268978818436115029 23463225 33 18335419024246047880 23559900 14 18272089375812378428 2748010 2 18410573968246070588 2871803 45 18408316684001748015 3312278 4 18341050714219220617 335352 9 17978510836604063892 43471831 8 18335416820796437194 474 4 16879642703021131876 5104073 3 18411418384332996265 528886 8 18410849949859298456 53812653 166 18342172241638229512 54173680 148 18120376711668584106 57096353 35 18410293652657283725 69090 78 18130502028280485390 7364860 26 18125722279546900294 8809292 202 18187369882387531723 9709674 26 18411143523685431582 > <PUBCHEM_SHAPE_MULTIPOLES> 285.22 6.1 1.96 0.59 0.74 0.31 0 0.07 0 0.15 0 -0.02 -0.04 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 647.859 > <PUBCHEM_SHAPE_VOLUME> 150 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB000578 (Xanthotoxol)