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Showing structure for #
7103 -OEChem-10201909293D 23 24 0 0 0 0 0 0 0999 V2000 4.4989 -0.0001 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3486 0.0001 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0981 -0.0003 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0457 -0.9730 -0.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0457 0.9732 0.7155 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7954 0.7155 -0.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7958 -0.7159 0.9732 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4406 -0.9731 -0.7157 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4405 0.9732 0.7157 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1380 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1903 0.7159 -0.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1906 -0.7156 0.9731 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8879 0.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5175 -1.7389 -1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5175 1.7389 1.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2672 1.2789 -1.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2679 -1.2793 1.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9723 -1.7367 -1.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9783 1.7338 1.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7334 1.2733 -1.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7340 -1.2728 1.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9740 0.0004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8141 -0.7414 -0.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 23 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 14 1 0 0 0 0 5 9 2 0 0 0 0 5 15 1 0 0 0 0 6 11 1 0 0 0 0 6 16 1 0 0 0 0 7 12 2 0 0 0 0 7 17 1 0 0 0 0 8 10 2 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 11 13 2 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7103 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.53 10 0.08 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 20 0.15 21 0.15 22 0.15 23 0.45 4 -0.15 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 donor 6 2 4 5 8 9 10 rings 6 3 6 7 11 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 13 > <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> 2 > <PUBCHEM_CONFORMER_ID> 00001BBF00000001 > <PUBCHEM_MMFF94_ENERGY> 40.3188 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 17989208144371183564 10465860 250 18187638090326121056 10608611 8 18335414677554963341 11471102 20 18060136540014955716 12236239 1 16200152092854971207 124424 183 18334569127469545682 12500047 106 17821721732682338683 12932764 1 18408878551175134611 13581323 91 17167858673118659539 14144814 61 16487257659858048711 14993402 34 16630522933988193212 15219456 202 18409448085286845517 15279307 12 16128655241057191471 15309172 13 17917996083180600239 15653759 3 18186519920901397256 15775835 57 15770063821493400467 16945 1 17989488524173412230 17844478 74 18410579478652246413 18175812 5 18335420205066668341 18186145 218 18337678516103554151 190213 19 16200433571936751693 19026448 4 18040154020129023364 19026448 5 14764628612340524422 19049666 15 18191866721546123103 19422 9 16056881338093473413 200 152 17561357388173365711 20201158 50 18411983546205201555 20279233 1 18408324380282559359 20645464 45 18334858320745164739 20645477 70 18058445413484805239 21639500 275 17702932764060113672 23402539 116 17748818627203552159 23402655 69 17775281621532014413 23557571 272 17967534549499995805 23559900 14 17968373443039777258 474 4 16485543620373388264 57812782 119 18334855017451096887 69090 78 18412258467642353047 77492 1 16272209686787391111 > <PUBCHEM_SHAPE_MULTIPOLES> 261.66 7.02 1.07 1.07 1.12 0 0 0 0 0.29 0 -0.6 0 0.87 > <PUBCHEM_SHAPE_SELFOVERLAP> 570.284 > <PUBCHEM_SHAPE_VOLUME> 143.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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MOL
SDF
3D-SDF
PDB
SMILES
InChI
Structure for EE001449 (4-Phenylphenol (4-PP))
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3D Structure for EE001449 (4-Phenylphenol (4-PP))
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7103 -OEChem-10201909293D 23 24 0 0 0 0 0 0 0999 V2000 4.4989 -0.0001 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3486 0.0001 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0981 -0.0003 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0457 -0.9730 -0.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0457 0.9732 0.7155 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7954 0.7155 -0.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7958 -0.7159 0.9732 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4406 -0.9731 -0.7157 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4405 0.9732 0.7157 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1380 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1903 0.7159 -0.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1906 -0.7156 0.9731 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8879 0.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5175 -1.7389 -1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5175 1.7389 1.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2672 1.2789 -1.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2679 -1.2793 1.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9723 -1.7367 -1.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9783 1.7338 1.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7334 1.2733 -1.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7340 -1.2728 1.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9740 0.0004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8141 -0.7414 -0.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 23 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 14 1 0 0 0 0 5 9 2 0 0 0 0 5 15 1 0 0 0 0 6 11 1 0 0 0 0 6 16 1 0 0 0 0 7 12 2 0 0 0 0 7 17 1 0 0 0 0 8 10 2 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 11 13 2 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7103 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.53 10 0.08 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 20 0.15 21 0.15 22 0.15 23 0.45 4 -0.15 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 donor 6 2 4 5 8 9 10 rings 6 3 6 7 11 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 13 > <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> 2 > <PUBCHEM_CONFORMER_ID> 00001BBF00000001 > <PUBCHEM_MMFF94_ENERGY> 40.3188 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 17989208144371183564 10465860 250 18187638090326121056 10608611 8 18335414677554963341 11471102 20 18060136540014955716 12236239 1 16200152092854971207 124424 183 18334569127469545682 12500047 106 17821721732682338683 12932764 1 18408878551175134611 13581323 91 17167858673118659539 14144814 61 16487257659858048711 14993402 34 16630522933988193212 15219456 202 18409448085286845517 15279307 12 16128655241057191471 15309172 13 17917996083180600239 15653759 3 18186519920901397256 15775835 57 15770063821493400467 16945 1 17989488524173412230 17844478 74 18410579478652246413 18175812 5 18335420205066668341 18186145 218 18337678516103554151 190213 19 16200433571936751693 19026448 4 18040154020129023364 19026448 5 14764628612340524422 19049666 15 18191866721546123103 19422 9 16056881338093473413 200 152 17561357388173365711 20201158 50 18411983546205201555 20279233 1 18408324380282559359 20645464 45 18334858320745164739 20645477 70 18058445413484805239 21639500 275 17702932764060113672 23402539 116 17748818627203552159 23402655 69 17775281621532014413 23557571 272 17967534549499995805 23559900 14 17968373443039777258 474 4 16485543620373388264 57812782 119 18334855017451096887 69090 78 18412258467642353047 77492 1 16272209686787391111 > <PUBCHEM_SHAPE_MULTIPOLES> 261.66 7.02 1.07 1.07 1.12 0 0 0 0 0.29 0 -0.6 0 0.87 > <PUBCHEM_SHAPE_SELFOVERLAP> 570.284 > <PUBCHEM_SHAPE_VOLUME> 143.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$