Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38962
Common Name:	Disialyllacto-N-tetraose
Systematic Name:	(2S,4S,5R,6R)-2-{[(2R,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-2-({[(2R,4S,5R,6R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}methyl)-6-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-yl]oxy}-5-acetamido-3-hydroxyoxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	1289.4392 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C48H79N3O37
InChIKey:	FCIROHDMPFOSFG-LAVSNGQLSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbohydrates and carbohydrate conjugates [C0000011]
ClassyFire direct parent:	N-acylneuraminic acids [C0003048]
SMILES:	CC(=O)N[C@@H]1[C@H](O[C@](C[C@H]1O)(O[C@H]1[C@H](O)[C@H](O[C@@H](CO)[C@H]1O)O[C@H]1[C@H](NC(C)=O)[C@H](O[C@@H](CO[C@]2(C[C@@H](O)[C@H](NC(C)=O)[C@H](O2)[C@@H](O)[C@@H](O)CO)C(O)=O)[C@@H]1O)O[C@@H]1[C@H](O)[C@H](CO)O[C@H](O[C@H]2[C@H](CO)OC(O)[C@@H](O)[C@@H]2O)[C@H]1O)C(O)=O)[C@@H](O)[C@@H](O)CO
Studies:	Available studies(via PubChem CID)

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External database links:

PubChem CID:	3085216
HMDB ID:	HMDB0006594
Chemspider ID:	2342164

Calculated physicochemical properties (?):

Heavy Atoms:	88
Rings:	6
Aromatic Rings:	0
Rotatable Bonds:	25
van der Waals Molecular volume:	1109.83 Å3 molecule-1
Toplogical Polar Sufrace Area:	660.22 Å2 molecule-1
Hydrogen Bond Donors:	24
Hydrogen Bond Acceptors:	37
logP:	-4.38
Molar Refractivity:	287.68
Fraction sp3 Carbons:	0.90
sp3 Carbons:	43

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y