Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68461
Common Name:	DARLINGINE
Systematic Name:	(5R,5aR,8aR)-5-(7-methoxy-1,3-benzodioxol-5-yl)-5a,8,8a,9-tetrahydro-5H-isobenzofuro[5,6-f][1,3]benzodioxol-6-one
RefMet Name:	Darlingine
Synonyms:	C10857; AC1L7CJ9; NSC333057; NSC-333057 [PubChem Synonyms]
Exact Mass:	219.1259 (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:	C13H17NO2
InChIKey:	WBTZDCUVPGAROE-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Cycloheptapyrans [C0002937]
ClassyFire subclass:	Cycloheptapyrans [C0002937]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
NP-MRD NMR spectra:	View NMR spectra
SMILES:	Cc1c(C)oc2CC3CCC(c2c1=O)N3C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	333105
KEGG ID:	C10857
NP-MRD ID(NMR):	NP0029153
EPA CompTox DB:	DTXCID80959840
Plant Metabolite Hub(Pmhub):	MS000021975

Calculated physicochemical properties (?):

Heavy Atoms:	16
Rings:	3
Aromatic Rings:	1
Rotatable Bonds:	0
van der Waals Molecular volume:	206.14 Å3 molecule-1
Toplogical Polar Sufrace Area:	33.45 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	3
logP:	3.13
Molar Refractivity:	62.30
Fraction sp3 Carbons:	0.62
sp3 Carbons:	8

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