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Showing structure for #
54670067 -OEChem-02282312423D 20 20 0 1 0 0 0 0 0999 V2000 0.0932 -1.1066 0.6445 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3436 0.0892 -1.3863 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8392 2.3901 0.2844 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8929 -0.2040 -0.3326 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0220 0.5695 -0.6056 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9915 -2.1560 -0.1376 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3397 0.2618 0.7853 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6059 0.4585 -0.0330 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8212 1.0265 0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7464 -0.4082 0.4863 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8077 0.2273 -0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3536 -1.1481 0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5154 0.4609 1.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9162 1.5092 -0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4989 -1.4735 0.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0013 -0.1462 1.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0999 -0.8522 -1.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0039 2.6957 0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6023 -0.7644 0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5024 -0.2572 -0.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 2 8 1 0 0 0 0 2 17 1 0 0 0 0 3 9 1 0 0 0 0 3 18 1 0 0 0 0 4 10 1 0 0 0 0 4 19 1 0 0 0 0 5 11 1 0 0 0 0 5 20 1 0 0 0 0 6 12 2 0 0 0 0 7 8 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 9 11 2 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 54670067 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 7 9 3 6 2 8 4 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.43 10 0.28 11 0.09 12 0.71 17 0.4 18 0.45 19 0.4 2 -0.68 20 0.45 3 -0.53 4 -0.68 5 -0.53 6 -0.57 7 0.42 8 0.28 9 -0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 2 acceptor 1 2 donor 1 3 donor 1 4 acceptor 1 4 donor 1 5 donor 1 6 acceptor 5 1 7 9 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 8 > <PUBCHEM_CONFORMER_ID> 034232F300000001 > <PUBCHEM_MMFF94_ENERGY> 16.7505 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.607 > <PUBCHEM_SHAPE_FINGERPRINT> 11031198 65 18334866042584660156 12423570 1 16593986278693052658 12897270 3 18335984259085166881 12932764 1 17703782622482239737 16945 1 18411985796810132881 20201158 50 18334579048712332067 20645477 70 18338230475906097847 23235685 24 18335699498310911688 23402655 69 18410567367424688213 23552423 10 18118410540101524762 2748010 2 18266736874838799764 29004967 10 18411417289142604872 5084963 1 17458339766689163273 528886 8 18340204188891487632 68250623 7 18054244132304839336 > <PUBCHEM_SHAPE_MULTIPOLES> 211.74 4.26 1.67 0.86 3.09 0.11 0.12 -0.61 0.74 -1.24 -0.14 0.21 0.02 0.04 > <PUBCHEM_SHAPE_SELFOVERLAP> 438.346 > <PUBCHEM_SHAPE_VOLUME> 120.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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MOL
SDF
3D-SDF
PDB
SMILES
InChI
Structure for EE000236 (Ascorbic acid)
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3D Structure for EE000236 (Ascorbic acid)
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54670067 -OEChem-02282312423D 20 20 0 1 0 0 0 0 0999 V2000 0.0932 -1.1066 0.6445 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3436 0.0892 -1.3863 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8392 2.3901 0.2844 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8929 -0.2040 -0.3326 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0220 0.5695 -0.6056 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9915 -2.1560 -0.1376 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3397 0.2618 0.7853 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6059 0.4585 -0.0330 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8212 1.0265 0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7464 -0.4082 0.4863 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8077 0.2273 -0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3536 -1.1481 0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5154 0.4609 1.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9162 1.5092 -0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4989 -1.4735 0.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0013 -0.1462 1.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0999 -0.8522 -1.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0039 2.6957 0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6023 -0.7644 0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5024 -0.2572 -0.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 2 8 1 0 0 0 0 2 17 1 0 0 0 0 3 9 1 0 0 0 0 3 18 1 0 0 0 0 4 10 1 0 0 0 0 4 19 1 0 0 0 0 5 11 1 0 0 0 0 5 20 1 0 0 0 0 6 12 2 0 0 0 0 7 8 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 9 11 2 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 54670067 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 7 9 3 6 2 8 4 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.43 10 0.28 11 0.09 12 0.71 17 0.4 18 0.45 19 0.4 2 -0.68 20 0.45 3 -0.53 4 -0.68 5 -0.53 6 -0.57 7 0.42 8 0.28 9 -0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 2 acceptor 1 2 donor 1 3 donor 1 4 acceptor 1 4 donor 1 5 donor 1 6 acceptor 5 1 7 9 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 8 > <PUBCHEM_CONFORMER_ID> 034232F300000001 > <PUBCHEM_MMFF94_ENERGY> 16.7505 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.607 > <PUBCHEM_SHAPE_FINGERPRINT> 11031198 65 18334866042584660156 12423570 1 16593986278693052658 12897270 3 18335984259085166881 12932764 1 17703782622482239737 16945 1 18411985796810132881 20201158 50 18334579048712332067 20645477 70 18338230475906097847 23235685 24 18335699498310911688 23402655 69 18410567367424688213 23552423 10 18118410540101524762 2748010 2 18266736874838799764 29004967 10 18411417289142604872 5084963 1 17458339766689163273 528886 8 18340204188891487632 68250623 7 18054244132304839336 > <PUBCHEM_SHAPE_MULTIPOLES> 211.74 4.26 1.67 0.86 3.09 0.11 0.12 -0.61 0.74 -1.24 -0.14 0.21 0.02 0.04 > <PUBCHEM_SHAPE_SELFOVERLAP> 438.346 > <PUBCHEM_SHAPE_VOLUME> 120.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$