Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68222
Common Name:	Leiocarposide
Systematic Name:	[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]methyl 6-hydroxy-2-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-benzoate
Synonyms:	Lejokarpozyd [Polish]; BRN 5696939; 2'-Hydroxybenzyl-3-methoxybenzoate 2',4-diglucoside [PubChem Synonyms]
Exact Mass:	614.1847 (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:	C27H34O16
InChIKey:	WQQJTVODGXZMHF-WRXRYXBBSA-N
ClassyFire superclass:	Organic oxygen compounds
ClassyFire class:	Organooxygen compounds
ClassyFire subclass:	Carbohydrates and carbohydrate conjugates
ClassyFire direct parent:	Phenolic glycosides
NP-MRD NMR spectra:	View NMR spectra
SMILES:	COc1c(ccc(c1C(=O)OCc1ccccc1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
Studies:	Available studies(via PubChem CID)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	156073
KEGG ID:	C10805
NP-MRD ID(NMR):	NP0036471
EPA CompTox DB:	DTXCID70222772
Plant Metabolite Hub(Pmhub):	MS000013002

Calculated physicochemical properties (?):

Heavy Atoms:	43
Rings:	4
Aromatic Rings:	2
Rotatable Bonds:	11
van der Waals Molecular volume:	526.58 Å3 molecule-1
Toplogical Polar Sufrace Area:	258.66 Å2 molecule-1
Hydrogen Bond Donors:	9
Hydrogen Bond Acceptors:	16
logP:	0.55
Molar Refractivity:	145.11
Fraction sp3 Carbons:	0.52
sp3 Carbons:	14

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.