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Showing structure for #
91552 -OEChem-03112022193D 17 16 0 1 0 0 0 0 0999 V2000 3.3715 -0.5548 0.3014 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4911 -1.5744 -0.5671 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9048 -0.1686 1.1624 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6146 1.8818 0.0401 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5530 0.6208 -0.7056 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9109 0.1720 -0.8193 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6563 0.0088 0.5086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3753 -0.3855 0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0044 0.7570 -1.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9421 -0.7815 -1.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4487 0.8988 -1.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1483 -0.7220 1.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6908 0.9569 1.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5746 2.2248 0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0662 2.5910 -0.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7948 0.4986 -0.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0323 -2.2157 -0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 16 1 0 0 0 0 2 8 1 0 0 0 0 2 17 1 0 0 0 0 3 8 2 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 91552 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 8 10 13 4 15 2 9 14 6 5 11 12 7 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.41 14 0.36 15 0.36 16 0.18 17 0.5 2 -0.65 3 -0.57 4 -0.99 5 0.33 7 0.23 8 0.66 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 3 2 3 8 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 8 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <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> 000165A000000001 > <PUBCHEM_MMFF94_ENERGY> 5.6146 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.431 > <PUBCHEM_SHAPE_FINGERPRINT> 12897270 3 12685097020288215930 15310529 11 12540688215320704272 29004967 10 16878792741070617412 > <PUBCHEM_SHAPE_MULTIPOLES> 151.77 3.76 1.32 0.96 3.76 0.25 0.05 -1.17 0.73 -0.67 -0.1 -0.2 -0.05 -0.12 > <PUBCHEM_SHAPE_SELFOVERLAP> 269.786 > <PUBCHEM_SHAPE_VOLUME> 100.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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MOL
SDF
3D-SDF
PDB
SMILES
InChI
Structure for EE000336 (Homocysteine)
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3D Structure for EE000336 (Homocysteine)
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91552 -OEChem-03112022193D 17 16 0 1 0 0 0 0 0999 V2000 3.3715 -0.5548 0.3014 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4911 -1.5744 -0.5671 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9048 -0.1686 1.1624 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6146 1.8818 0.0401 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5530 0.6208 -0.7056 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9109 0.1720 -0.8193 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6563 0.0088 0.5086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3753 -0.3855 0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0044 0.7570 -1.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9421 -0.7815 -1.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4487 0.8988 -1.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1483 -0.7220 1.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6908 0.9569 1.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5746 2.2248 0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0662 2.5910 -0.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7948 0.4986 -0.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0323 -2.2157 -0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 16 1 0 0 0 0 2 8 1 0 0 0 0 2 17 1 0 0 0 0 3 8 2 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 91552 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 8 10 13 4 15 2 9 14 6 5 11 12 7 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.41 14 0.36 15 0.36 16 0.18 17 0.5 2 -0.65 3 -0.57 4 -0.99 5 0.33 7 0.23 8 0.66 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 3 2 3 8 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 8 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <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> 000165A000000001 > <PUBCHEM_MMFF94_ENERGY> 5.6146 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.431 > <PUBCHEM_SHAPE_FINGERPRINT> 12897270 3 12685097020288215930 15310529 11 12540688215320704272 29004967 10 16878792741070617412 > <PUBCHEM_SHAPE_MULTIPOLES> 151.77 3.76 1.32 0.96 3.76 0.25 0.05 -1.17 0.73 -0.67 -0.1 -0.2 -0.05 -0.12 > <PUBCHEM_SHAPE_SELFOVERLAP> 269.786 > <PUBCHEM_SHAPE_VOLUME> 100.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$