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Showing structure for #
62805 -OEChem-09042105123D 23 25 0 0 0 0 0 0 0999 V2000 0.2310 1.5790 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1311 1.1248 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3893 0.3870 0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0632 -0.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3625 -0.5729 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4049 0.8598 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8433 0.7317 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3130 -1.6086 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0989 -1.4528 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7322 1.3040 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6616 -1.2580 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4306 -1.0223 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7401 0.3359 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0002 0.0879 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1711 2.5878 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0134 -2.6517 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8736 -2.5155 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9747 2.3614 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4188 -2.0364 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2311 -1.7573 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7810 0.6489 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6451 1.3667 0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0234 -0.2769 0.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 15 1 0 0 0 0 2 7 1 0 0 0 0 2 14 2 0 0 0 0 3 14 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 2 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 10 2 0 0 0 0 8 11 2 0 0 0 0 8 16 1 0 0 0 0 9 12 1 0 0 0 0 9 17 1 0 0 0 0 10 13 1 0 0 0 0 10 18 1 0 0 0 0 11 14 1 0 0 0 0 11 19 1 0 0 0 0 12 13 2 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 62805 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 0.03 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.41 15 0.27 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.57 20 0.15 21 0.15 22 0.4 23 0.4 3 -0.9 6 -0.15 7 0.11 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 cation 1 1 donor 1 3 donor 3 2 3 14 cation 5 1 4 5 6 7 rings 6 2 5 7 8 11 14 rings 6 4 6 9 10 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <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> 6 > <PUBCHEM_CONFORMER_ID> 0000F55500000001 > <PUBCHEM_MMFF94_ENERGY> 37.7924 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.722 > <PUBCHEM_SHAPE_FINGERPRINT> 10130415 120 18410853248357174162 10608611 8 18410569604364352748 10967382 1 18410573963840352834 11132069 177 18411694409212361880 11471102 20 18410852157335254084 11769659 78 18411412934135684126 12032990 46 18410017632304914658 12251169 10 18411697677740554786 13221675 6 18409730664049182202 13296908 3 18335986449249722442 13380535 76 18411699893653951383 13571099 22 18413671300848668582 14144814 61 18411700980311929650 14325111 11 18410855481608357472 15196674 1 18410855490203703238 15219456 202 18410576222876969666 15442244 35 18267585693715635018 15536298 74 18343021099364695506 16945 1 18338517546575848324 17844478 74 17894916213264144229 18186145 218 17821723940253376182 19591789 44 15749530077020246728 200 152 17989199365553067191 20201158 50 18411982446783361430 20510252 161 18201157637698204425 20528008 55 18413666920103293971 20645477 70 18412543180523329687 21267235 1 18410865347248781482 21501502 16 18338796831056012542 21501925 9 18410282606449732498 23402539 116 18130779037013467181 23402655 69 18341887464232549533 23463225 33 18409166606289493702 23552423 10 18261111915237966870 23559900 14 18341891896970841722 2748010 2 18410856602800621638 3312278 4 18339366360888768922 34934 24 18411410735170294938 5104073 3 18410292544545100811 528886 8 18411414033747415410 53812653 166 18271239521215604400 57096353 35 18266459991282290974 69090 78 18342171172460378567 7364860 26 18342738572158336408 8809292 202 18261116295941462010 9709674 26 18411705412761020230 > <PUBCHEM_SHAPE_MULTIPOLES> 273.17 6.42 1.65 0.6 1.42 0.13 0 -0.04 0 -0.23 0 -0.04 0.02 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 620.509 > <PUBCHEM_SHAPE_VOLUME> 141.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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MOL
SDF
3D-SDF
PDB
SMILES
InChI
Structure for EE000903 (AalphaC)
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3D Structure for EE000903 (AalphaC)
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62805 -OEChem-09042105123D 23 25 0 0 0 0 0 0 0999 V2000 0.2310 1.5790 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1311 1.1248 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3893 0.3870 0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0632 -0.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3625 -0.5729 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4049 0.8598 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8433 0.7317 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3130 -1.6086 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0989 -1.4528 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7322 1.3040 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6616 -1.2580 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4306 -1.0223 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7401 0.3359 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0002 0.0879 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1711 2.5878 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0134 -2.6517 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8736 -2.5155 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9747 2.3614 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4188 -2.0364 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2311 -1.7573 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7810 0.6489 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6451 1.3667 0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0234 -0.2769 0.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 15 1 0 0 0 0 2 7 1 0 0 0 0 2 14 2 0 0 0 0 3 14 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 2 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 10 2 0 0 0 0 8 11 2 0 0 0 0 8 16 1 0 0 0 0 9 12 1 0 0 0 0 9 17 1 0 0 0 0 10 13 1 0 0 0 0 10 18 1 0 0 0 0 11 14 1 0 0 0 0 11 19 1 0 0 0 0 12 13 2 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 62805 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 0.03 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.41 15 0.27 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.57 20 0.15 21 0.15 22 0.4 23 0.4 3 -0.9 6 -0.15 7 0.11 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 cation 1 1 donor 1 3 donor 3 2 3 14 cation 5 1 4 5 6 7 rings 6 2 5 7 8 11 14 rings 6 4 6 9 10 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <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> 6 > <PUBCHEM_CONFORMER_ID> 0000F55500000001 > <PUBCHEM_MMFF94_ENERGY> 37.7924 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.722 > <PUBCHEM_SHAPE_FINGERPRINT> 10130415 120 18410853248357174162 10608611 8 18410569604364352748 10967382 1 18410573963840352834 11132069 177 18411694409212361880 11471102 20 18410852157335254084 11769659 78 18411412934135684126 12032990 46 18410017632304914658 12251169 10 18411697677740554786 13221675 6 18409730664049182202 13296908 3 18335986449249722442 13380535 76 18411699893653951383 13571099 22 18413671300848668582 14144814 61 18411700980311929650 14325111 11 18410855481608357472 15196674 1 18410855490203703238 15219456 202 18410576222876969666 15442244 35 18267585693715635018 15536298 74 18343021099364695506 16945 1 18338517546575848324 17844478 74 17894916213264144229 18186145 218 17821723940253376182 19591789 44 15749530077020246728 200 152 17989199365553067191 20201158 50 18411982446783361430 20510252 161 18201157637698204425 20528008 55 18413666920103293971 20645477 70 18412543180523329687 21267235 1 18410865347248781482 21501502 16 18338796831056012542 21501925 9 18410282606449732498 23402539 116 18130779037013467181 23402655 69 18341887464232549533 23463225 33 18409166606289493702 23552423 10 18261111915237966870 23559900 14 18341891896970841722 2748010 2 18410856602800621638 3312278 4 18339366360888768922 34934 24 18411410735170294938 5104073 3 18410292544545100811 528886 8 18411414033747415410 53812653 166 18271239521215604400 57096353 35 18266459991282290974 69090 78 18342171172460378567 7364860 26 18342738572158336408 8809292 202 18261116295941462010 9709674 26 18411705412761020230 > <PUBCHEM_SHAPE_MULTIPOLES> 273.17 6.42 1.65 0.6 1.42 0.13 0 -0.04 0 -0.23 0 -0.04 0.02 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 620.509 > <PUBCHEM_SHAPE_VOLUME> 141.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$