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Showing structure for #
13282 -OEChem-10091910503D 28 29 0 0 0 0 0 0 0999 V2000 -0.0041 -1.3718 -0.1214 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.7382 -0.0389 0.4333 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4646 -1.3107 0.5481 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7127 -2.5656 0.7134 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0215 -1.5582 -1.6118 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0515 0.2686 0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4252 -0.3834 0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8796 -0.5985 -0.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1611 0.5988 -0.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5696 1.4515 0.7805 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6571 -0.4319 0.8899 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2256 -0.2828 -0.6454 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1402 1.5432 -1.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9156 1.7671 0.5951 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6361 0.5126 0.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7436 0.8999 -0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 1.5001 -0.3693 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5230 -1.5285 -0.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2143 0.6752 -1.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9293 2.1309 1.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8626 -1.1993 1.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8708 -0.9576 -1.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9392 2.3131 -1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3191 2.6880 1.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5996 0.4792 1.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7916 1.1457 -0.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1398 2.2357 -0.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4928 -3.4948 0.4890 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 1 0 0 0 0 1 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 28 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 9 13 1 0 0 0 0 9 19 1 0 0 0 0 10 14 2 0 0 0 0 10 20 1 0 0 0 0 11 15 2 0 0 0 0 11 21 1 0 0 0 0 12 16 2 0 0 0 0 12 22 1 0 0 0 0 13 17 2 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 14 24 1 0 0 0 0 15 17 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 13282 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 7 3 17 19 15 14 9 18 8 13 11 4 10 16 2 12 6 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 1.51 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.15 19 0.15 2 -0.35 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.5 3 -0.35 4 -0.77 5 -0.7 6 0.08 7 0.08 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 4 acceptor 1 5 acceptor 6 6 8 10 12 14 16 rings 6 7 9 11 13 15 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <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> 1 > <PUBCHEM_CONFORMER_ID> 000033E200000001 > <PUBCHEM_MMFF94_ENERGY> 26.9295 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.307 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 17917994936466796673 12236239 1 18410287021654922648 122479 349 18409732884763662570 12507557 5 18113336435773674277 12633257 1 16660358216789905984 12788726 201 17977380865237912902 13583140 156 16950566622654236553 14739800 52 18127956702724987432 14897335 6 18408603682111352298 15342168 16 18187372034060502637 15775835 57 18412545405294977864 1741750 31 18410578422069192762 1813 80 10663823030553682043 18186145 218 18335986354802555575 20300324 65 18060134362645858741 204376 136 18259705601174626971 20715895 44 17759794854585253709 21033648 29 16370993122804771037 21524375 3 18412824676932386150 22485316 2 9223228541997572395 22854114 59 17531245058522380084 22950370 63 10087638221514878061 23402539 116 17917983988758383940 235170 7 15698002915978197537 23557571 272 16916778643143702455 23559900 14 17557704660085499375 351380 180 18343017800576981440 4340502 62 17676779669814504019 465052 167 9151164385682555273 474 4 18334296431421825307 4921388 177 15410601632218834757 4990 188 16128655249515171956 5104073 3 17750790133789731232 6328613 192 18261401083398286996 6333272 397 18334580135407616715 633830 44 18339362972260033215 83771 10 10159699088106830570 > <PUBCHEM_SHAPE_MULTIPOLES> 330.22 10.04 1.97 1.04 0.14 0.45 -0.17 -5.17 0.27 0.27 0.07 -0.25 0.07 -1.03 > <PUBCHEM_SHAPE_SELFOVERLAP> 688.811 > <PUBCHEM_SHAPE_VOLUME> 186.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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MOL
SDF
3D-SDF
PDB
SMILES
InChI
Structure for EE001464 (Diphenyl phosphate (DPP))
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3D Structure for EE001464 (Diphenyl phosphate (DPP))
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13282 -OEChem-10091910503D 28 29 0 0 0 0 0 0 0999 V2000 -0.0041 -1.3718 -0.1214 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.7382 -0.0389 0.4333 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4646 -1.3107 0.5481 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7127 -2.5656 0.7134 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0215 -1.5582 -1.6118 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0515 0.2686 0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4252 -0.3834 0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8796 -0.5985 -0.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1611 0.5988 -0.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5696 1.4515 0.7805 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6571 -0.4319 0.8899 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2256 -0.2828 -0.6454 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1402 1.5432 -1.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9156 1.7671 0.5951 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6361 0.5126 0.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7436 0.8999 -0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 1.5001 -0.3693 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5230 -1.5285 -0.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2143 0.6752 -1.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9293 2.1309 1.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8626 -1.1993 1.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8708 -0.9576 -1.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9392 2.3131 -1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3191 2.6880 1.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5996 0.4792 1.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7916 1.1457 -0.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1398 2.2357 -0.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4928 -3.4948 0.4890 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 1 0 0 0 0 1 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 28 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 9 13 1 0 0 0 0 9 19 1 0 0 0 0 10 14 2 0 0 0 0 10 20 1 0 0 0 0 11 15 2 0 0 0 0 11 21 1 0 0 0 0 12 16 2 0 0 0 0 12 22 1 0 0 0 0 13 17 2 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 14 24 1 0 0 0 0 15 17 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 13282 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 7 3 17 19 15 14 9 18 8 13 11 4 10 16 2 12 6 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 1.51 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.15 19 0.15 2 -0.35 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.5 3 -0.35 4 -0.77 5 -0.7 6 0.08 7 0.08 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 4 acceptor 1 5 acceptor 6 6 8 10 12 14 16 rings 6 7 9 11 13 15 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <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> 1 > <PUBCHEM_CONFORMER_ID> 000033E200000001 > <PUBCHEM_MMFF94_ENERGY> 26.9295 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.307 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 17917994936466796673 12236239 1 18410287021654922648 122479 349 18409732884763662570 12507557 5 18113336435773674277 12633257 1 16660358216789905984 12788726 201 17977380865237912902 13583140 156 16950566622654236553 14739800 52 18127956702724987432 14897335 6 18408603682111352298 15342168 16 18187372034060502637 15775835 57 18412545405294977864 1741750 31 18410578422069192762 1813 80 10663823030553682043 18186145 218 18335986354802555575 20300324 65 18060134362645858741 204376 136 18259705601174626971 20715895 44 17759794854585253709 21033648 29 16370993122804771037 21524375 3 18412824676932386150 22485316 2 9223228541997572395 22854114 59 17531245058522380084 22950370 63 10087638221514878061 23402539 116 17917983988758383940 235170 7 15698002915978197537 23557571 272 16916778643143702455 23559900 14 17557704660085499375 351380 180 18343017800576981440 4340502 62 17676779669814504019 465052 167 9151164385682555273 474 4 18334296431421825307 4921388 177 15410601632218834757 4990 188 16128655249515171956 5104073 3 17750790133789731232 6328613 192 18261401083398286996 6333272 397 18334580135407616715 633830 44 18339362972260033215 83771 10 10159699088106830570 > <PUBCHEM_SHAPE_MULTIPOLES> 330.22 10.04 1.97 1.04 0.14 0.45 -0.17 -5.17 0.27 0.27 0.07 -0.25 0.07 -1.03 > <PUBCHEM_SHAPE_SELFOVERLAP> 688.811 > <PUBCHEM_SHAPE_VOLUME> 186.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$