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98603-84-0 molecular structure
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5-acetamido-2-{[2-({5-acetamido-1,2-dihydroxy-6-oxo-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]hexan-3-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

ChemBase ID: 132796
Molecular Formular: C31H52N2O23
Molecular Mass: 820.74418
Monoisotopic Mass: 820.29608593
SMILES and InChIs

SMILES:
CC1C(C(C(C(O1)OC(C(C=O)NC(=O)C)C(C(CO)O)OC1C(C(C(C(O1)CO)O)OC1(CC(C(C(O1)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)O
Canonical SMILES:
OCC(C(C(C(NC(=O)C)C=O)OC1OC(C)C(C(C1O)O)O)OC1OC(CO)C(C(C1O)OC1(CC(O)C(C(O1)C(C(CO)O)O)NC(=O)C)C(=O)O)O)O
InChI:
InChI=1S/C31H52N2O23/c1-9-18(43)21(46)22(47)28(51-9)53-24(12(5-34)32-10(2)38)25(15(42)7-36)54-29-23(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)
InChIKey:
LAQPKDLYOBZWBT-UHFFFAOYSA-N

Cite this record

CBID:132796 http://www.chembase.cn/molecule-132796.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-acetamido-2-{[2-({5-acetamido-1,2-dihydroxy-6-oxo-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]hexan-3-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
IUPAC Traditional name
5-acetamido-2-{[2-({5-acetamido-1,2-dihydroxy-6-oxo-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]hexan-3-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
Synonyms
α-NeuNAc-(2→3)-β-D-Gal-(1→4)(α-L-Fuc-[1→3])-D-GlcNAc
3′-SLeX
3′-Sialyl-Lewis-X tetrasaccharide
CAS Number
98603-84-0
MDL Number
MFCD00270073
PubChem SID
162227073
24899495
PubChem CID
4300193

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
S1782 external link Add to cart Please log in.
Data Source Data ID
PubChem 4300193 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.8378649  H Acceptors 23 
H Donor 15  LogD (pH = 5.5) -11.361197 
LogD (pH = 7.4) -12.244403  Log P -8.753391 
Molar Refractivity 172.0011 cm3 Polarizability 71.32387 Å3
Polar Surface Area 410.71 Å2 Rotatable Bonds 18 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - S1782 external link
Biochem/physiol Actions
Antigen which binds to endothelial adhesion molecule, E-selectin.
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. S1782.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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