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Showing structure for FDB030072 ((+)-lariciresinol)
Mrv1652309272007422D 26 28 0 0 0 0 999 V2000 10001.3653 9997.9192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.0792 9998.3327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9999.1027 9997.9192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.673710000.3933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9998.388210000.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.2446 9999.5692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10002.347510001.5797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10001.493310002.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10003.775310000.7543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10000.2459 9999.5988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9999.5785 9999.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.8334 9998.3292 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10000.6584 9998.3292 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10000.9133 9999.1138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9997.6736 9999.5699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.9592 9999.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.9592 9998.3323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.6736 9997.9198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.3881 9998.3323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.3881 9999.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10003.060610000.3416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.346110000.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.631610000.3415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.6316 9999.5165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.3460 9999.1040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10003.0606 9999.5166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 7 8 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 15 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 21 1 0 0 0 0 22 7 1 0 0 0 0 21 9 1 0 0 0 0 13 1 1 1 0 0 0 14 24 1 6 0 0 0 12 3 1 1 0 0 0 3 19 1 0 0 0 0 15 4 1 0 0 0 0 16 6 1 0 0 0 0 M END > <DATABASE_ID> FDB030072 > <DATABASE_NAME> foodb > <SMILES> COC1=C(O)C=CC(C[C@H]2CO[C@@H]([C@H]2CO)C2=CC(OC)=C(O)C=C2)=C1 > <INCHI_IDENTIFIER> InChI=1S/C20H24O6/c1-24-18-8-12(3-5-16(18)22)7-14-11-26-20(15(14)10-21)13-4-6-17(23)19(9-13)25-2/h3-6,8-9,14-15,20-23H,7,10-11H2,1-2H3/t14-,15-,20+/m0/s1 > <INCHI_KEY> MHXCIKYXNYCMHY-AUSJPIAWSA-N > <FORMULA> C20H24O6 > <MOLECULAR_WEIGHT> 360.401 > <EXACT_MASS> 360.1572885 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 50 > <JCHEM_AVERAGE_POLARIZABILITY> 38.04338248225902 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> 4-[(2S,3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenol > <ALOGPS_LOGP> 2.16 > <JCHEM_LOGP> 2.3053103150000007 > <ALOGPS_LOGS> -4.24 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 10.423199215868427 > <JCHEM_PKA_STRONGEST_ACIDIC> 9.751300076356019 > <JCHEM_PKA_STRONGEST_BASIC> -2.6393326877037087 > <JCHEM_POLAR_SURFACE_AREA> 88.38000000000001 > <JCHEM_REFRACTIVITY> 97.1936 > <JCHEM_ROTATABLE_BOND_COUNT> 6 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 2.05e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> lariciresinol > <JCHEM_VEBER_RULE> 0 $$$$
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Structure for FDB030072 ((+)-lariciresinol)