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Showing structure for FDB001114 (alpha,alpha-Trehalose)
Mrv1652307292023312D 23 24 0 0 1 0 999 V2000 1.0717 0.6187 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3572 1.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 1.0312 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7861 1.8562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.6187 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2151 1.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.2062 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2151 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -0.6187 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0717 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -1.8562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.6187 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3572 -0.2062 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3572 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0716 -0.6187 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0716 -1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -0.2062 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5006 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 0.6187 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0716 1.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 6 0 0 0 3 1 1 0 0 0 0 10 1 1 0 0 0 0 13 2 1 6 0 0 0 3 4 1 6 0 0 0 5 3 1 0 0 0 0 5 6 1 1 0 0 0 7 5 1 0 0 0 0 7 8 1 6 0 0 0 9 7 1 0 0 0 0 10 9 1 0 0 0 0 9 11 1 1 0 0 0 12 11 1 0 0 0 0 14 13 1 0 0 0 0 21 13 1 0 0 0 0 14 15 1 6 0 0 0 16 14 1 0 0 0 0 16 17 1 1 0 0 0 18 16 1 0 0 0 0 18 19 1 6 0 0 0 20 18 1 0 0 0 0 21 20 1 0 0 0 0 20 22 1 1 0 0 0 23 22 1 0 0 0 0 M END > <DATABASE_ID> FDB001114 > <DATABASE_NAME> foodb > <SMILES> OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O > <INCHI_IDENTIFIER> InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 > <INCHI_KEY> HDTRYLNUVZCQOY-LIZSDCNHSA-N > <FORMULA> C12H22O11 > <MOLECULAR_WEIGHT> 342.2965 > <EXACT_MASS> 342.116211546 > <JCHEM_ACCEPTOR_COUNT> 11 > <JCHEM_ATOM_COUNT> 45 > <JCHEM_AVERAGE_POLARIZABILITY> 31.139303678846364 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 8 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-3,4,5-triol > <ALOGPS_LOGP> -2.98 > <JCHEM_LOGP> -4.703374863666666 > <ALOGPS_LOGS> 0.24 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.427499300678097 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.9058964768732 > <JCHEM_PKA_STRONGEST_BASIC> -2.981084769765199 > <JCHEM_POLAR_SURFACE_AREA> 189.52999999999997 > <JCHEM_REFRACTIVITY> 68.3367 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 5.92e+02 g/l > <JCHEM_TRADITIONAL_IUPAC> α,α'-trehalose > <JCHEM_VEBER_RULE> 0 $$$$
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Structure for FDB001114 (alpha,alpha-Trehalose)