Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	35244
Common Name:	Hellebrin
Systematic Name:	3beta-(6-deoxy-4-O-beta-D-glucopyranosyl-alpha-L-mannopyranosyloxy)-5,14-dihydroxy-19-oxo-5beta-bufa-20,22-dienolide
RefMet Name:	Hellebrin
Synonyms:	Hellebrigenin 3-O-glucosylrhamnoside; Hellebrin [PubChem Synonyms]
Exact Mass:	724.3306 (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:	C36H52O15
InChIKey:	DCSLTSSPIJWEJN-YRFFWODSSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Sterols [ST01]
LIPID MAPS subclass:	Bufanolides and derivatives [ST0113]
SMILES:	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]1CC[C@]2(C=O)[C@H]3CC[C@]4(C)[C@H](CC[C@@]4([C@@H]3CC[C@@]2(C1)O)O)c1ccc(=O)oc1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	10439890
LIPID MAPS ID:	LMST01130006
CHEBI ID:	28271
KEGG ID:	C08868
Plant Metabolite Hub(Pmhub):	MS000020255

Calculated physicochemical properties (?):

Heavy Atoms:	51
Rings:	7
Aromatic Rings:	1
Rotatable Bonds:	7
van der Waals Molecular volume:	655.23 Å3 molecule-1
Toplogical Polar Sufrace Area:	250.18 Å2 molecule-1
Hydrogen Bond Donors:	8
Hydrogen Bond Acceptors:	15
logP:	4.12
Molar Refractivity:	179.87
Fraction sp3 Carbons:	0.83
sp3 Carbons:	30

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