Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70465
Common Name:	SAVININ
Systematic Name:	(3E,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzodioxol-5-ylmethylene)tetrahydrofuran-2-one
RefMet Name:	Savinin
Synonyms:	AC1NQZ7I; MLS001143539; CHEMBL395263; HMS2268A22 [PubChem Synonyms]
Exact Mass:	352.0947 (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:	C20H16O6
InChIKey:	CMJGAYUQSLJSCR-ULIPXBITSA-N
ClassyFire superclass:	Lignans, neolignans and related compounds [C0001392]
ClassyFire class:	Furanoid lignans [C0003686]
ClassyFire subclass:	Tetrahydrofuran lignans [C0001604]
ClassyFire direct parent:	Dibenzylbutyrolactone lignans [C0001613]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1cc2c(cc1C[C@H]1COC(=O)/C/1=C/c1ccc3c(c1)OCO3)OCO2
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281867
CHEBI ID:	9044
KEGG ID:	C10880
NP-MRD ID(NMR):	NP0031536
Plant Metabolite Hub(Pmhub):	MS000021994

Calculated physicochemical properties (?):

Heavy Atoms:	26
Rings:	5
Aromatic Rings:	2
Rotatable Bonds:	3
van der Waals Molecular volume:	302.58 Å3 molecule-1
Toplogical Polar Sufrace Area:	73.57 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	6
logP:	3.23
Molar Refractivity:	91.75
Fraction sp3 Carbons:	0.25
sp3 Carbons:	5

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