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111216-36-5 molecular structure
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(2R,4S,5R,6R)-2-{[(2R,3R,4S,5R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R)-5,6-dihydroxy-2-(hydroxymethyl)-4-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

ChemBase ID: 155217
Molecular Formular: C43H72N2O33
Molecular Mass: 1145.02538
Monoisotopic Mass: 1144.40173277
SMILES and InChIs

SMILES:
C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]1[C@H]([C@H](OC([C@@H]1O)O)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)O)NC(=O)C)O)O)O)O
Canonical SMILES:
OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H]([C@@H]2O)O[C@H]2[C@@H](CO)OC([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@H]([C@H]([C@@H]2O)O)O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO[C@@]2(C[C@H](O)[C@H]([C@@H](O2)[C@@H]([C@@H](CO)O)O)NC(=O)C)C(=O)O)[C@@H]([C@@H]([C@H]1O)O)O)O)NC(=O)C
InChI:
InChI=1S/C43H72N2O33/c1-10-21(54)26(59)28(61)39(69-10)77-36-30(63)37(65)70-17(8-49)33(36)75-41-31(64)35(24(57)15(6-47)71-41)76-38-20(45-12(3)51)25(58)32(16(7-48)72-38)74-40-29(62)27(60)23(56)18(73-40)9-68-43(42(66)67)4-13(52)19(44-11(2)50)34(78-43)22(55)14(53)5-46/h10,13-41,46-49,52-65H,4-9H2,1-3H3,(H,44,50)(H,45,51)(H,66,67)/t10-,13-,14+,15+,16+,17+,18+,19+,20+,21+,22+,23-,24-,25+,26+,27-,28-,29+,30+,31+,32+,33-,34+,35-,36+,37?,38-,39-,40-,41-,43+/m0/s1
InChIKey:
HSYHUIKGLHMONM-RDNIXPOZSA-N

Cite this record

CBID:155217 http://www.chembase.cn/molecule-155217.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,4S,5R,6R)-2-{[(2R,3R,4S,5R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R)-5,6-dihydroxy-2-(hydroxymethyl)-4-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
IUPAC Traditional name
(2R,4S,5R,6R)-2-{[(2R,3R,4S,5R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R)-5,6-dihydroxy-2-(hydroxymethyl)-4-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Synonyms
α-NeuNAc-(2→6)-β-Gal-(1→4)-β-GlcNAc-(1→3)-β-Gal-(1→4)-(α-Fuc-[1→3])-Glc
SFLNnT
Sialyl-fucosyllacto-N-neo-tetraose
N-Acetylneuraminyl-fucosyllacto-N-neo-tetraose from human milk
CAS Number
111216-36-5
PubChem SID
162249355
PubChem CID
71312106

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
A2558 external link Add to cart Please log in.
Data Source Data ID
PubChem 71312106 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.8927894  H Acceptors 33 
H Donor 21  LogD (pH = 5.5) -14.21846 
LogD (pH = 7.4) -15.145336  Log P -11.659241 
Molar Refractivity 235.4055 cm3 Polarizability 98.85432 Å3
Polar Surface Area 561.17 Å2 Rotatable Bonds 20 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Storage Temperature
-20°C expand Show data source
Empirical Formula (Hill Notation)
C43H72N2O33 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - A2558 external link
Application
N-Acetylneuraminyl-fucosyllacto-N-neo-tetraose is used as a reference material in the analysis of milk oligosaccharides.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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