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Showing structure for #
440667 -OEChem-10191917433D 18 18 0 1 0 0 0 0 0999 V2000 0.1500 -1.0901 0.6019 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3618 0.1778 -1.3676 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8906 -0.2865 -0.3236 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8243 2.3470 0.2264 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9139 0.5794 -0.5451 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0678 -2.1593 -0.1743 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3545 0.2687 0.8074 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6264 0.4553 0.0095 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7558 1.1422 0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7310 -0.4886 0.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8451 0.2344 -0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4074 -1.1804 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4947 0.4177 1.8821 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9674 1.4956 0.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4416 -1.5365 0.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9924 -0.3177 1.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1950 0.2984 -1.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1709 0.6369 -0.2040 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 10 1 0 0 0 0 3 18 1 0 0 0 0 4 9 2 0 0 0 0 5 11 2 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 1 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> 440667 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.43 10 0.28 11 0.57 12 0.72 17 0.4 18 0.4 2 -0.68 3 -0.68 4 -0.57 5 -0.57 6 -0.57 7 0.34 8 0.28 9 0.51 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 11 anion 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 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> 2 > <PUBCHEM_CONFORMER_ID> 0006B95B00000001 > <PUBCHEM_MMFF94_ENERGY> 22.7558 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.686 > <PUBCHEM_SHAPE_FINGERPRINT> 11031198 65 18334867146385986973 12423570 1 10703089781968676096 12897270 3 18335421309126457833 16945 1 18339648931108442385 20201158 50 18334579052996736859 20645477 70 18410569553510664535 23235685 24 18336825402533853136 23552423 10 18118129073720003970 2748010 2 18266737982940323156 29004967 10 18411418392970337928 5084963 1 17530678839988239121 528886 8 18340485668163198072 > <PUBCHEM_SHAPE_MULTIPOLES> 211.74 4.25 1.7 0.85 3.16 0.08 0.11 -0.83 0.7 -1.26 -0.11 0.22 0.03 0.06 > <PUBCHEM_SHAPE_SELFOVERLAP> 437.883 > <PUBCHEM_SHAPE_VOLUME> 119.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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MOL
SDF
3D-SDF
PDB
SMILES
InChI
Structure for EE000590 (L-Dehydroascorbic acid)
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3D Structure for EE000590 (L-Dehydroascorbic acid)
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440667 -OEChem-10191917433D 18 18 0 1 0 0 0 0 0999 V2000 0.1500 -1.0901 0.6019 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3618 0.1778 -1.3676 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8906 -0.2865 -0.3236 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8243 2.3470 0.2264 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9139 0.5794 -0.5451 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0678 -2.1593 -0.1743 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3545 0.2687 0.8074 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6264 0.4553 0.0095 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7558 1.1422 0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7310 -0.4886 0.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8451 0.2344 -0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4074 -1.1804 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4947 0.4177 1.8821 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9674 1.4956 0.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4416 -1.5365 0.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9924 -0.3177 1.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1950 0.2984 -1.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1709 0.6369 -0.2040 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 10 1 0 0 0 0 3 18 1 0 0 0 0 4 9 2 0 0 0 0 5 11 2 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 1 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> 440667 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.43 10 0.28 11 0.57 12 0.72 17 0.4 18 0.4 2 -0.68 3 -0.68 4 -0.57 5 -0.57 6 -0.57 7 0.34 8 0.28 9 0.51 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 11 anion 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 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> 2 > <PUBCHEM_CONFORMER_ID> 0006B95B00000001 > <PUBCHEM_MMFF94_ENERGY> 22.7558 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.686 > <PUBCHEM_SHAPE_FINGERPRINT> 11031198 65 18334867146385986973 12423570 1 10703089781968676096 12897270 3 18335421309126457833 16945 1 18339648931108442385 20201158 50 18334579052996736859 20645477 70 18410569553510664535 23235685 24 18336825402533853136 23552423 10 18118129073720003970 2748010 2 18266737982940323156 29004967 10 18411418392970337928 5084963 1 17530678839988239121 528886 8 18340485668163198072 > <PUBCHEM_SHAPE_MULTIPOLES> 211.74 4.25 1.7 0.85 3.16 0.08 0.11 -0.83 0.7 -1.26 -0.11 0.22 0.03 0.06 > <PUBCHEM_SHAPE_SELFOVERLAP> 437.883 > <PUBCHEM_SHAPE_VOLUME> 119.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$