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Showing structure for #
Mrv0541 02271201282D 29 31 0 0 0 0 999 V2000 -1.8998 -0.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6143 -0.8986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3287 -0.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3287 0.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6143 0.7514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8998 0.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1853 0.7514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1853 1.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0432 0.7514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8998 1.9889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3287 1.9889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3287 2.8139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6143 3.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8998 2.8139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6143 1.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0432 3.2264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6143 -1.7236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3287 4.4639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3287 5.2889 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0432 5.7014 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7577 5.2889 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7577 4.4639 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0432 4.0514 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4722 4.0514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4722 5.7014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0432 6.5264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6143 5.7014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6143 6.5264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8998 5.2889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 14 10 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 2 17 1 0 0 0 0 23 16 1 1 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 18 23 1 0 0 0 0 22 24 1 6 0 0 0 21 25 1 1 0 0 0 20 26 1 6 0 0 0 19 27 1 1 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 M END > <DATABASE_ID> EE000663 > <DATABASE_NAME> ExposomeExplorer > <SMILES> O[C@H]1[C@H](OC2=CC=C(\C=C/C3=CC(O)=CC(O)=C3)C=C2)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O > <INCHI_IDENTIFIER> InChI=1S/C20H20O9/c21-12-7-11(8-13(22)9-12)2-1-10-3-5-14(6-4-10)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h1-9,15-18,20-25H,(H,26,27)/b2-1-/t15-,16-,17+,18-,20+/m0/s1 > <INCHI_KEY> CDEBVTGYVFHDMA-BMPGWQKJSA-N > <FORMULA> C20H20O9 > <MOLECULAR_WEIGHT> 404.3674 > <EXACT_MASS> 404.110732238 > <JCHEM_ACCEPTOR_COUNT> 9 > <JCHEM_AVERAGE_POLARIZABILITY> 39.17367607836353 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 6 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (2S,3S,4S,5R,6S)-6-{4-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid > <ALOGPS_LOGP> 1.44 > <JCHEM_LOGP> 1.4545973309999998 > <ALOGPS_LOGS> -2.74 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 9.15697770036344 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.2601843077403645 > <JCHEM_PKA_STRONGEST_BASIC> -3.686826761383319 > <JCHEM_POLAR_SURFACE_AREA> 156.91 > <JCHEM_REFRACTIVITY> 99.46729999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 7.31e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,3S,4S,5R,6S)-6-{4-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid > <JCHEM_VEBER_RULE> 0 $$$$
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InChI
Structure for EE000663 (cis-Resveratrol 4'-O-glucuronide)
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3D Structure for EE000663 (cis-Resveratrol 4'-O-glucuronide)
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Mrv0541 02271201282D 29 31 0 0 0 0 999 V2000 -1.8998 -0.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6143 -0.8986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3287 -0.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3287 0.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6143 0.7514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8998 0.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1853 0.7514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1853 1.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0432 0.7514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8998 1.9889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3287 1.9889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3287 2.8139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6143 3.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8998 2.8139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6143 1.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0432 3.2264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6143 -1.7236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3287 4.4639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3287 5.2889 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0432 5.7014 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7577 5.2889 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7577 4.4639 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0432 4.0514 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4722 4.0514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4722 5.7014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0432 6.5264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6143 5.7014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6143 6.5264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8998 5.2889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 14 10 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 2 17 1 0 0 0 0 23 16 1 1 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 18 23 1 0 0 0 0 22 24 1 6 0 0 0 21 25 1 1 0 0 0 20 26 1 6 0 0 0 19 27 1 1 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 M END > <DATABASE_ID> EE000663 > <DATABASE_NAME> ExposomeExplorer > <SMILES> O[C@H]1[C@H](OC2=CC=C(\C=C/C3=CC(O)=CC(O)=C3)C=C2)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O > <INCHI_IDENTIFIER> InChI=1S/C20H20O9/c21-12-7-11(8-13(22)9-12)2-1-10-3-5-14(6-4-10)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h1-9,15-18,20-25H,(H,26,27)/b2-1-/t15-,16-,17+,18-,20+/m0/s1 > <INCHI_KEY> CDEBVTGYVFHDMA-BMPGWQKJSA-N > <FORMULA> C20H20O9 > <MOLECULAR_WEIGHT> 404.3674 > <EXACT_MASS> 404.110732238 > <JCHEM_ACCEPTOR_COUNT> 9 > <JCHEM_AVERAGE_POLARIZABILITY> 39.17367607836353 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 6 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (2S,3S,4S,5R,6S)-6-{4-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid > <ALOGPS_LOGP> 1.44 > <JCHEM_LOGP> 1.4545973309999998 > <ALOGPS_LOGS> -2.74 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 9.15697770036344 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.2601843077403645 > <JCHEM_PKA_STRONGEST_BASIC> -3.686826761383319 > <JCHEM_POLAR_SURFACE_AREA> 156.91 > <JCHEM_REFRACTIVITY> 99.46729999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 7.31e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,3S,4S,5R,6S)-6-{4-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid > <JCHEM_VEBER_RULE> 0 $$$$