Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68875
Common Name:	Uvaricin
Systematic Name:	[(1S)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-hydroxy-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecyl]tetrahydrofuran-2-yl]tetrahydrofuran-2-yl]undecyl] acetate
RefMet Name:	Uvaricin
Synonyms:	AC1L9BEY; SureCN5881208; CHEMBL504329; C08572 [PubChem Synonyms]
Exact Mass:	648.4965 (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:	C39H68O7
InChIKey:	JQOYPOSGHDJFLI-NRKBUBGYSA-N
LIPID MAPS Category:	Fatty Acyls
LIPID MAPS mainclass:	Fatty alcohols
LIPID MAPS subclass:	Fatty alcohols
SMILES:	CCCCCCCCCCC(C1CCC(C2CCC(C(CCCCCCCCCCCCC3=C[C@H](C)OC3=O)O)O2)O1)OC(=O)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	118701189
LIPID MAPS ID:	LMPK03000013
CHEBI ID:	9916
KEGG ID:	C08572
Plant Metabolite Hub(Pmhub):	MS000020023

Calculated physicochemical properties (?):

Heavy Atoms:	46
Rings:	3
Aromatic Rings:	0
Rotatable Bonds:	27
van der Waals Molecular volume:	699.79 Å3 molecule-1
Toplogical Polar Sufrace Area:	97.50 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	7
logP:	11.46
Molar Refractivity:	187.20
Fraction sp3 Carbons:	0.90
sp3 Carbons:	35

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