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3'-Sialyllactose sodium salt

CAT: 0926-OS04397-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0926-OS04397-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
128596-80-5
Synonyms
Neu5Ac-a-2-3-Gal-b-1-4-Glc; GM3 trisaccharide sodium salt;3'-N-Acetylneuraminyl-D-lactose sodium slt; NANA-Lactose;3’-SL
MDL Number
MFCD00166999
Smiles
O ([C@@]1 (C (O) =O) O[C@@] ([C@@H] ([C@@H] (CO) O) O) ([C@H] (NC (C) =O) [C@@H] (O) C1) [H]) [C@@H]2[C@@H] (O) [C@H] (O[C@@H] ([C@@H] ([C@H] (C=O) O) O) [C@@H] (CO) O) O[C@H] (CO) [C@@H]2O.[Na]
Molecular Formula
C23H38NO19Na
Molecular Weight
655.53 g/mol
Shipping Conditions
Cool Pack
Controlled
No

Chemical Information

o-(n-acetyl-alpha-neuraminosyl)-(2->3)-o-beta-d-galactopyranosyl-(1->4)-d-glucose, monosodium salt
CAS Number128596-80-5
PubChem CID71308479
IUPAC Namesodium (2S,4S,5R,6R)-5-acetamido-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]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-])O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)CO)O)O.[Na+]
InChI
InChI=1S/C23H39NO19.Na/c1-7(29)24-13-8(30)2-23(22(38)39,42-19(13)15(35)10(32)4-26)43-20-16(36)12(6-28)40-21(17(20)37)41-18(11(33)5-27)14(34)9(31)3-25;/h3,8-21,26-28,30-37H,2,4-6H2,1H3,(H,24,29)(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
LTWFUJWFLMHANB-TZCPRLTCSA-M
Chemical Structure
2D Structure
2D structure of o-(n-acetyl-alpha-neuraminosyl)-(2->3)-o-beta-d-galactopyranosyl-(1->4)-d-glucose, monosodium salt
CAS: 128596-80-5
CID: 71308479
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