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Showing structure for #
5280518 -OEChem-09032121153D 16 15 0 0 0 0 0 0 0999 V2000 -2.8676 -1.2214 0.2231 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8669 -1.2220 -0.2213 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0770 1.0418 0.4211 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0773 1.0408 -0.4227 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1960 0.0594 -0.6967 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1961 0.0609 0.6964 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4774 0.0591 -1.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4775 0.0611 1.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5507 0.0601 -0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5509 0.0601 0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5616 0.0592 -1.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5615 0.0625 1.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7610 0.0584 -2.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7610 0.0627 2.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5793 -1.2768 0.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5784 -1.2787 -0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 15 1 0 0 0 0 2 10 1 0 0 0 0 2 16 1 0 0 0 0 3 9 2 0 0 0 0 4 10 2 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 6 8 2 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5280518 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.65 10 0.71 11 0.15 12 0.15 13 0.15 14 0.15 15 0.5 16 0.5 2 -0.65 3 -0.57 4 -0.57 5 -0.15 6 -0.15 7 -0.14 8 -0.14 9 0.71 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 1 3 9 anion 3 2 4 10 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0050930600000001 > <PUBCHEM_MMFF94_ENERGY> 29.6291 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.559 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 14996284729686192349 12897270 3 15719386213798521270 12932764 1 18411689993748669541 14325111 11 18410855468718122370 14390081 3 16515675633052479516 15310529 11 18272931639361214604 190213 19 18410851066376702432 19422 9 18410576188469836391 20711983 171 18201723924914943909 3248919 1 18338502097462407586 > <PUBCHEM_SHAPE_MULTIPOLES> 182.32 5.4 0.99 0.99 0 0.11 0 -0.03 0 0 0 0 -0.05 -0.07 > <PUBCHEM_SHAPE_SELFOVERLAP> 357.949 > <PUBCHEM_SHAPE_VOLUME> 108.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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InChI
Structure for EE001372 (trans,trans-Muconic acid)
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3D Structure for EE001372 (trans,trans-Muconic acid)
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5280518 -OEChem-09032121153D 16 15 0 0 0 0 0 0 0999 V2000 -2.8676 -1.2214 0.2231 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8669 -1.2220 -0.2213 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0770 1.0418 0.4211 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0773 1.0408 -0.4227 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1960 0.0594 -0.6967 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1961 0.0609 0.6964 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4774 0.0591 -1.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4775 0.0611 1.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5507 0.0601 -0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5509 0.0601 0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5616 0.0592 -1.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5615 0.0625 1.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7610 0.0584 -2.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7610 0.0627 2.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5793 -1.2768 0.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5784 -1.2787 -0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 15 1 0 0 0 0 2 10 1 0 0 0 0 2 16 1 0 0 0 0 3 9 2 0 0 0 0 4 10 2 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 6 8 2 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5280518 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.65 10 0.71 11 0.15 12 0.15 13 0.15 14 0.15 15 0.5 16 0.5 2 -0.65 3 -0.57 4 -0.57 5 -0.15 6 -0.15 7 -0.14 8 -0.14 9 0.71 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 1 3 9 anion 3 2 4 10 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0050930600000001 > <PUBCHEM_MMFF94_ENERGY> 29.6291 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.559 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 14996284729686192349 12897270 3 15719386213798521270 12932764 1 18411689993748669541 14325111 11 18410855468718122370 14390081 3 16515675633052479516 15310529 11 18272931639361214604 190213 19 18410851066376702432 19422 9 18410576188469836391 20711983 171 18201723924914943909 3248919 1 18338502097462407586 > <PUBCHEM_SHAPE_MULTIPOLES> 182.32 5.4 0.99 0.99 0 0.11 0 -0.03 0 0 0 0 -0.05 -0.07 > <PUBCHEM_SHAPE_SELFOVERLAP> 357.949 > <PUBCHEM_SHAPE_VOLUME> 108.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$