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Showing structure for #
Mrv0541 02271201282D 29 31 0 0 0 0 999 V2000 -2.5377 0.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5377 -0.0588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2522 -0.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9667 -0.0588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9667 0.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2522 1.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2522 2.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9667 2.4162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6811 -0.4713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8232 -0.4713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6811 2.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3956 0.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1101 1.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1101 2.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3956 2.4162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6811 1.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8245 0.7662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5377 -1.7088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5377 -2.5338 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8232 -2.9463 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1087 -2.5338 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1088 -1.7088 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8232 -1.2963 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3943 -1.2963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3943 -2.9463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8232 -3.7713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2522 -2.9463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2522 -3.7713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9666 -2.5339 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 2 10 1 0 0 0 0 8 11 1 0 0 0 0 15 11 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 23 10 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> EE000661 > <DATABASE_NAME> ExposomeExplorer > <SMILES> O[C@H]1[C@H](OC2=CC(\C=C/C3=CC=C(O)C=C3)=CC(O)=C2)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O > <INCHI_IDENTIFIER> InChI=1S/C20H20O9/c21-12-5-3-10(4-6-12)1-2-11-7-13(22)9-14(8-11)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> QWSAYEBSTMCFKY-BMPGWQKJSA-N > <FORMULA> C20H20O9 > <MOLECULAR_WEIGHT> 404.3674 > <EXACT_MASS> 404.110732238 > <JCHEM_ACCEPTOR_COUNT> 9 > <JCHEM_AVERAGE_POLARIZABILITY> 38.971251279813444 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 6 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy}oxane-2-carboxylic acid > <ALOGPS_LOGP> 1.31 > <JCHEM_LOGP> 1.4545973309999998 > <ALOGPS_LOGS> -2.69 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 9.10200942018762 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.1353625575872637 > <JCHEM_PKA_STRONGEST_BASIC> -3.686826771564462 > <JCHEM_POLAR_SURFACE_AREA> 156.91 > <JCHEM_REFRACTIVITY> 99.46729999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 8.29e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy}oxane-2-carboxylic acid > <JCHEM_VEBER_RULE> 0 $$$$
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InChI
Structure for EE000661 (cis-Resveratrol 3-O-glucuronide)
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3D Structure for EE000661 (cis-Resveratrol 3-O-glucuronide)
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Mrv0541 02271201282D 29 31 0 0 0 0 999 V2000 -2.5377 0.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5377 -0.0588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2522 -0.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9667 -0.0588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9667 0.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2522 1.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2522 2.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9667 2.4162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6811 -0.4713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8232 -0.4713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6811 2.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3956 0.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1101 1.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1101 2.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3956 2.4162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6811 1.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8245 0.7662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5377 -1.7088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5377 -2.5338 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8232 -2.9463 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1087 -2.5338 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1088 -1.7088 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8232 -1.2963 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3943 -1.2963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3943 -2.9463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8232 -3.7713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2522 -2.9463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2522 -3.7713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9666 -2.5339 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 2 10 1 0 0 0 0 8 11 1 0 0 0 0 15 11 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 23 10 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> EE000661 > <DATABASE_NAME> ExposomeExplorer > <SMILES> O[C@H]1[C@H](OC2=CC(\C=C/C3=CC=C(O)C=C3)=CC(O)=C2)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O > <INCHI_IDENTIFIER> InChI=1S/C20H20O9/c21-12-5-3-10(4-6-12)1-2-11-7-13(22)9-14(8-11)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> QWSAYEBSTMCFKY-BMPGWQKJSA-N > <FORMULA> C20H20O9 > <MOLECULAR_WEIGHT> 404.3674 > <EXACT_MASS> 404.110732238 > <JCHEM_ACCEPTOR_COUNT> 9 > <JCHEM_AVERAGE_POLARIZABILITY> 38.971251279813444 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 6 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy}oxane-2-carboxylic acid > <ALOGPS_LOGP> 1.31 > <JCHEM_LOGP> 1.4545973309999998 > <ALOGPS_LOGS> -2.69 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 9.10200942018762 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.1353625575872637 > <JCHEM_PKA_STRONGEST_BASIC> -3.686826771564462 > <JCHEM_POLAR_SURFACE_AREA> 156.91 > <JCHEM_REFRACTIVITY> 99.46729999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 8.29e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy}oxane-2-carboxylic acid > <JCHEM_VEBER_RULE> 0 $$$$