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3'-Sialyl Lewis A

CAT: 0926-OS00745-01Size: 0.1 mgDry Ice: NoHazardous: No
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CAS Number
92448-22-1
Synonyms
Neu5Ac-a-2-3-Gal-b-1-3 (Fuc-a-1-4) GlcNAc
MDL Number
MFCD06200732
Smiles
C[C@H]1[C@H] ([C@H] ([C@@H] ([C@@H] (O1) O[C@H] ([C@@H] (CO) O) [C@@H] ([C@H] (C=O) NC (=O) C) O[C@H]2[C@@H] ([C@H] ([C@H] ([C@H] (O2) CO) O) O[C@@]3 (C[C@@H] ([C@H] ([C@@H] (O3) [C@@H] ([C@@H] (CO) O) O) NC (=O) C) O) C (=O) O) O) O) O) O
Molecular Formula
C31H52N2O23
Molecular Weight
820.74 g/mol
Controlled
No

Chemical Information

Sialyl Lewis A

3-sialyl lewis is a member of neuraminic acids.

CAS Number92448-22-1
PubChem CID643993
IUPAC Name(2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R)-2-acetamido-5,6-dihydroxy-1-oxo-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Molecular FormulaC31H52N2O23
Molecular Weight820.7
XLogP-8.6
Topological Polar Surface Area411
Hydrogen Bond Donor Count15
Hydrogen Bond Acceptor Count23
Rotatable Bond Count18
Heavy Atom Count56
Formal Charge0
Complexity1320
SMILES
C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)NC(=O)C)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)O
InChI
InChI=1S/C31H52N2O23/c1-9-18(43)21(46)22(47)28(51-9)54-25(15(42)7-36)24(12(5-34)32-10(2)38)53-29-23(48)27(20(45)16(8-37)52-29)56-31(30(49)50)4-13(40)17(33-11(3)39)26(55-31)19(44)14(41)6-35/h5,9,12-29,35-37,40-48H,4,6-8H2,1-3H3,(H,32,38)(H,33,39)(H,49,50)/t9-,12-,13-,14+,15+,16+,17+,18+,19+,20-,21+,22-,23+,24+,25+,26+,27-,28-,29-,31-/m0/s1
InChIKey
INZOTETZQBPBCE-NYLDSJSYSA-N
Chemical Structure
2D Structure
2D structure of Sialyl Lewis A
CAS: 92448-22-1
CID: 643993
Formula: C31H52N2O23
MW: 820.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight820.7
XLogP3-8.6
Hydrogen Bond Donor Count15
Hydrogen Bond Acceptor Count23
Rotatable Bond Count18
Exact Mass820.29608591
Monoisotopic Mass820.29608591
Topological Polar Surface Area411 Ų
Heavy Atom Count56
Formal Charge0
Complexity1320
Isotope Atom Count0
Defined Atom Stereocenter Count20
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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