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Showing structure for #
Mrv0541 02271201282D 29 31 0 0 0 0 999 V2000 -3.5584 -1.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2729 -1.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9873 -1.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9873 -0.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2729 0.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5584 -0.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8439 0.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8439 0.9037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1295 1.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4150 2.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1295 2.1412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4150 0.9037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7005 1.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7005 2.1412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7018 0.0787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2729 -2.3963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0140 2.5537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7018 -2.3963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4163 -2.8088 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4163 -3.6338 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7018 -4.0463 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9874 -3.6338 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9874 -2.8088 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2729 -4.0463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7018 -4.8713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1308 -4.0463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1308 -2.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8452 -2.8088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1308 -1.5713 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 8 9 1 0 0 0 0 11 9 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 4 15 1 0 0 0 0 2 16 1 0 0 0 0 14 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> EE000660 > <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-OTPOQTMVSA-N > <FORMULA> C20H20O9 > <MOLECULAR_WEIGHT> 404.3674 > <EXACT_MASS> 404.110732238 > <JCHEM_ACCEPTOR_COUNT> 9 > <JCHEM_AVERAGE_POLARIZABILITY> 39.58923342154961 > <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-[(E)-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-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy}oxane-2-carboxylic acid > <JCHEM_VEBER_RULE> 0 $$$$
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PDB
SMILES
InChI
Structure for EE000660 (trans-Resveratrol 3-O-glucuronide)
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3D Structure for EE000660 (trans-Resveratrol 3-O-glucuronide)
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Mrv0541 02271201282D 29 31 0 0 0 0 999 V2000 -3.5584 -1.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2729 -1.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9873 -1.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9873 -0.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2729 0.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5584 -0.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8439 0.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8439 0.9037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1295 1.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4150 2.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1295 2.1412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4150 0.9037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7005 1.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7005 2.1412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7018 0.0787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2729 -2.3963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0140 2.5537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7018 -2.3963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4163 -2.8088 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4163 -3.6338 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7018 -4.0463 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9874 -3.6338 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9874 -2.8088 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2729 -4.0463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7018 -4.8713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1308 -4.0463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1308 -2.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8452 -2.8088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1308 -1.5713 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 8 9 1 0 0 0 0 11 9 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 4 15 1 0 0 0 0 2 16 1 0 0 0 0 14 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> EE000660 > <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-OTPOQTMVSA-N > <FORMULA> C20H20O9 > <MOLECULAR_WEIGHT> 404.3674 > <EXACT_MASS> 404.110732238 > <JCHEM_ACCEPTOR_COUNT> 9 > <JCHEM_AVERAGE_POLARIZABILITY> 39.58923342154961 > <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-[(E)-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-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy}oxane-2-carboxylic acid > <JCHEM_VEBER_RULE> 0 $$$$