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Casrn : 122871-01-6

MolName : Manninotrionate

MolecularFormula : K.C18H31O17

Smiles : [O-]C([C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O[C@H]([C@@H]([C@H]1O)O)O[C@H](CO)[C@@H]1O)O[C@H]([C@@H]([C@H]1O)O)O[C@H](CO)[C@@H]1O)=O.[K+]

InChI : InChI=1S/C18H32O17.K/c19-1-4(22)7(23)14(34-17-12(28)10(26)8(24)5(2-20)32-17)15(16(30)31)35-18-13(29)11(27)9(25)6(3-21)33-18;/h4-15,17-29H,1-3H2,(H,30,31);/q;+1/p-1/t4-,5-,6-,7-,8-,9-,10-,11-,12-,13-,14+,15-,17-,18-;/m1./s1

InChIK : JDHOBIWORAZQQR-IXOIGLMKSA-M

CanonicalSyTyLFy : c34923760dcd5055

TotalMolweight : 558.525

Molweight : 519.427

MonoisotopicMass : 519.15613

CLogP : -9.2456

CLogS : 1.164

H Acceptors : 17

H Donors : 11

TotalSurfaceArea : 337.91

Relative PSA : 0.62567

PolarSurfaceArea : 299.58

Druglikeness : -3.4396

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.4

Molecula Flexibility : 0.42417

Molecular Complexity : 0.93046

Fragments : 2

Non HAtoms : 35

NonCHAtoms : 17

Electronegative Atoms : 17

StereoCenters : 14

Rotatable Bond : 11

Rings Closures : 2

Small Rings : 2

Sp3Atoms : 33

AcidicOxygens : 1

StereoCon : this enantiomer