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Showing structure for #
Mrv0541 02231220312D 20 22 0 0 0 0 999 V2000 18.0816 -3.4558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0816 -5.9308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5240 -5.9593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9940 -3.4358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5092 -6.3433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3671 -4.6933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3671 -3.8683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0816 -5.1058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6527 -5.1058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7960 -4.6933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7960 -3.8683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5335 -5.1343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6527 -5.9308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9382 -4.6933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5335 -3.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2810 -4.7104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2810 -3.8511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9382 -6.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2237 -5.1058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2237 -5.9308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 8 2 0 0 0 0 3 12 1 0 0 0 0 4 17 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 8 10 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 15 17 1 0 0 0 0 16 17 2 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 M END > <DATABASE_ID> EE000019 > <DATABASE_NAME> test > <SMILES> OC1=CC=C(C=C1)C1COC2=CC(O)=CC(O)=C2C1=O > <INCHI_IDENTIFIER> InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-6,11,16-18H,7H2 > <INCHI_KEY> UQGVUYNHDKMLSE-UHFFFAOYSA-N > <FORMULA> C15H12O5 > <MOLECULAR_WEIGHT> 272.2528 > <EXACT_MASS> 272.068473494 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_AVERAGE_POLARIZABILITY> 26.587664373167307 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> 5,7-dihydroxy-3-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one > <ALOGPS_LOGP> 2.45 > <JCHEM_LOGP> 2.7276581139999996 > <ALOGPS_LOGS> -3.08 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 9.47348114517299 > <JCHEM_PKA_STRONGEST_ACIDIC> 7.8952448344775 > <JCHEM_PKA_STRONGEST_BASIC> -3.864851377500867 > <JCHEM_POLAR_SURFACE_AREA> 86.99000000000001 > <JCHEM_REFRACTIVITY> 71.67650000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 1 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 2.28e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> dihydrogenistein > <JCHEM_VEBER_RULE> 0 $$$$
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InChI
Structure for EE000019 (Dihydrogenistein)
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3D Structure for EE000019 (Dihydrogenistein)
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Mrv0541 02231220312D 20 22 0 0 0 0 999 V2000 18.0816 -3.4558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0816 -5.9308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5240 -5.9593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9940 -3.4358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5092 -6.3433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3671 -4.6933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3671 -3.8683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0816 -5.1058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6527 -5.1058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7960 -4.6933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7960 -3.8683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5335 -5.1343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6527 -5.9308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9382 -4.6933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5335 -3.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2810 -4.7104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2810 -3.8511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9382 -6.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2237 -5.1058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2237 -5.9308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 8 2 0 0 0 0 3 12 1 0 0 0 0 4 17 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 8 10 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 15 17 1 0 0 0 0 16 17 2 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 M END > <DATABASE_ID> EE000019 > <DATABASE_NAME> test > <SMILES> OC1=CC=C(C=C1)C1COC2=CC(O)=CC(O)=C2C1=O > <INCHI_IDENTIFIER> InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-6,11,16-18H,7H2 > <INCHI_KEY> UQGVUYNHDKMLSE-UHFFFAOYSA-N > <FORMULA> C15H12O5 > <MOLECULAR_WEIGHT> 272.2528 > <EXACT_MASS> 272.068473494 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_AVERAGE_POLARIZABILITY> 26.587664373167307 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> 5,7-dihydroxy-3-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one > <ALOGPS_LOGP> 2.45 > <JCHEM_LOGP> 2.7276581139999996 > <ALOGPS_LOGS> -3.08 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 9.47348114517299 > <JCHEM_PKA_STRONGEST_ACIDIC> 7.8952448344775 > <JCHEM_PKA_STRONGEST_BASIC> -3.864851377500867 > <JCHEM_POLAR_SURFACE_AREA> 86.99000000000001 > <JCHEM_REFRACTIVITY> 71.67650000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 1 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 2.28e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> dihydrogenistein > <JCHEM_VEBER_RULE> 0 $$$$