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Showing structure for FDB000328 (Cyclolariciresinol)
Mrv1652309272007322D 26 28 0 0 0 0 999 V2000 9997.8459 9999.1696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.1319 9998.7563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9997.8459 9997.5142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.1319 9997.9256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10002.1248 9999.1696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10002.1248 9997.5142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10002.8380 9997.9256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.700510001.6453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10001.413710001.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.274110002.4698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9999.987010001.2348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.272510001.6472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.558010001.2347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.557910000.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.2724 9999.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.987010000.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.4123 9997.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.4123 9998.7534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.6977 9999.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.6978 9997.5159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.2725 9999.1659 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9998.5580 9998.7534 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9998.5580 9997.9283 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9999.2725 9997.5159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.9870 9997.9283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.9870 9998.7534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 11 12 2 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 15 16 2 0 0 0 0 16 11 1 0 0 0 0 11 8 1 0 0 0 0 12 10 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 20 17 1 0 0 0 0 17 6 1 0 0 0 0 18 5 1 0 0 0 0 21 22 1 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 22 1 1 6 0 0 0 21 15 1 1 0 0 0 23 3 1 1 0 0 0 19 26 2 0 0 0 0 25 20 2 0 0 0 0 M END > <DATABASE_ID> FDB000328 > <DATABASE_NAME> foodb > <SMILES> COC1=C(O)C=C2[C@@H]([C@@H](CO)[C@H](CO)CC2=C1)C1=CC(OC)=C(O)C=C1 > <INCHI_IDENTIFIER> InChI=1S/C20H24O6/c1-25-18-6-11(3-4-16(18)23)20-14-8-17(24)19(26-2)7-12(14)5-13(9-21)15(20)10-22/h3-4,6-8,13,15,20-24H,5,9-10H2,1-2H3/t13-,15-,20-/m0/s1 > <INCHI_KEY> OGFXBIXJCWAUCH-KPHUOKFYSA-N > <FORMULA> C20H24O6 > <MOLECULAR_WEIGHT> 360.401 > <EXACT_MASS> 360.1572885 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 50 > <JCHEM_AVERAGE_POLARIZABILITY> 38.10342627316514 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (6R,7R,8S)-8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol > <ALOGPS_LOGP> 1.79 > <JCHEM_LOGP> 1.780438335666667 > <ALOGPS_LOGS> -4.12 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 10.46047175520133 > <JCHEM_PKA_STRONGEST_ACIDIC> 9.83820407739868 > <JCHEM_PKA_STRONGEST_BASIC> -2.603686461041046 > <JCHEM_POLAR_SURFACE_AREA> 99.38000000000001 > <JCHEM_REFRACTIVITY> 97.8726 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 2.74e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (6R,7R,8S)-8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol > <JCHEM_VEBER_RULE> 0 $$$$
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Structure for FDB000328 (Cyclolariciresinol)