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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for T3D4759: Liothyronine
Mrv1652311121923412D 23 24 0 0 0 0 999 V2000 10001.806310001.5689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10000.378310002.3928 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10001.8063 9999.9209 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 9998.9511 9999.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.237510000.3339 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9997.5239 9999.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.810310000.3339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9997.5239 9999.0969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9998.237510001.1568 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10003.2339 9999.0969 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10004.6594 9999.9209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10001.092610001.1577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.378210001.5703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.663610001.1576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.663510000.3327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.3781 9999.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.092710000.3327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10003.947810001.1577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10003.233310001.5703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.518610001.1576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.518610000.3327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10003.2331 9999.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10003.947810000.3327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 1 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 1 12 1 0 0 0 0 13 2 1 0 0 0 0 15 4 1 0 0 0 0 17 3 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 18 1 0 0 0 0 1 20 1 0 0 0 0 22 10 1 0 0 0 0 23 11 1 0 0 0 0 M END > <DATABASE_ID> T3D4759 > <DATABASE_NAME> t3db > <SMILES> N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C=C2)C(I)=C1)C(O)=O > <INCHI_IDENTIFIER> InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1 > <INCHI_KEY> AUYYCJSJGJYCDS-LBPRGKRZSA-N > <FORMULA> C15H12I3NO4 > <MOLECULAR_WEIGHT> 650.9735 > <EXACT_MASS> 650.790038137 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 35 > <JCHEM_AVERAGE_POLARIZABILITY> 43.92059819460361 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid > <ALOGPS_LOGP> 0.82 > <JCHEM_LOGP> 2.798504958851472 > <ALOGPS_LOGS> -4.52 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 8.49112819466963 > <JCHEM_PKA_STRONGEST_ACIDIC> 0.3025527340740366 > <JCHEM_PKA_STRONGEST_BASIC> 9.48230448922794 > <JCHEM_POLAR_SURFACE_AREA> 92.78 > <JCHEM_REFRACTIVITY> 113.42549999999999 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.95e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> liothyronine > <JCHEM_VEBER_RULE> 0 $$$$
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Structure for T3D4759: Liothyronine