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6'-Sialyllactose sodium salt

CAT: 0926-OS04398-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0926-OS04398-01Size:100 mg
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CAS Number
157574-76-0
Synonyms
Neu5Ac-a-2-6-Gal-b1-4-Glc;6'-SL;6'-N-Acetylneuraminyl-D-lactose
MDL Number
MFCD00466953
Smiles
CC (=O) N[C@@H]1[C@H] (C[C@@] (O[C@H]1[C@@H] ([C@@H] (CO) O) O) (C (=O) O) OC[C@@H]2[C@@H] ([C@@H] ([C@H] ([C@@H] (O2) O[C@H] ([C@@H] (CO) O) [C@@H] ([C@H] (C=O) O) O) O) O) O) O
Molecular Formula
C23H38NO19Na
Molecular Weight
655.53 g/mol
Shipping Conditions
Cool Pack
Controlled
No

Chemical Information

Sodium 6'-sialyllactose
CAS Number157574-76-0
PubChem CID132285181
IUPAC Namesodium (2R,4S,5R,6R)-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-2-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxyoxan-2-yl]methoxy]oxane-2-carboxylate
Molecular FormulaC23H38NNaO19
Molecular Weight655.5
Topological Polar Surface Area346
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count19
Rotatable Bond Count15
Heavy Atom Count44
Formal Charge0
Complexity934
SMILES
CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)[O-])OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)O)O)O)O.[Na+]
InChI
InChI=1S/C23H39NO19.Na/c1-7(28)24-13-8(29)2-23(22(38)39,43-20(13)15(34)10(31)4-26)40-6-12-16(35)17(36)18(37)21(41-12)42-19(11(32)5-27)14(33)9(30)3-25;/h3,8-21,26-27,29-37H,2,4-6H2,1H3,(H,24,28)(H,38,39);/q;+1/p-1/t8-,9-,10+,11+,12+,13+,14+,15+,16-,17-,18+,19+,20+,21-,23+;/m0./s1
InChIKey
LJNVKOGOHXWREM-MZZLGFSDSA-M
Chemical Structure
2D Structure
2D structure of Sodium 6'-sialyllactose
CAS: 157574-76-0
CID: 132285181
Formula: C23H38NNaO19
MW: 655.5
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight655.5
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count19
Rotatable Bond Count15
Exact Mass655.19357226
Monoisotopic Mass655.19357226
Topological Polar Surface Area346 Ų
Heavy Atom Count44
Formal Charge0
Complexity934
Isotope Atom Count0
Defined Atom Stereocenter Count15
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes