Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38355
Common Name:	Levan
Systematic Name:	(2R,3S,4S,5S)-5-{[(2S,3S,4S,5R)-5-({[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]methoxy}-2-(hydroxymethyl)oxolane-2,3,4-triol
RefMet Name:	Levan
Synonyms:	[PubChem Synonyms]
Exact Mass:	504.1690 (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:	C18H32O16
InChIKey:	AIHDCSAXVMAMJH-GFBKWZILSA-N
ClassyFire superclass:	Organic oxygen compounds
ClassyFire class:	Organooxygen compounds
ClassyFire subclass:	Carbohydrates and carbohydrate conjugates
ClassyFire direct parent:	O-glycosyl compounds
SMILES:	C([C@@H]1[C@H]([C@@H]([C@](CO)(OC[C@@H]2[C@H]([C@@H]([C@](CO)(CO[C@@H]3[C@H]([C@@H]([C@](CO)(O)O3)O)O)O2)O)O)O1)O)O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	22833608
CHEBI ID:	193563
HMDB ID:	HMDB0003539
KEGG ID:	C06215
Chemspider ID:	17216231
METLIN ID:	6945

Calculated physicochemical properties (?):

Heavy Atoms:	34
Rings:	3
Aromatic Rings:	0
Rotatable Bonds:	10
van der Waals Molecular volume:	423.52 Å3 molecule-1
Toplogical Polar Sufrace Area:	274.89 Å2 molecule-1
Hydrogen Bond Donors:	11
Hydrogen Bond Acceptors:	16
logP:	-2.42
Molar Refractivity:	110.40
Fraction sp3 Carbons:	1.00
sp3 Carbons:	18

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.