Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	113841
Common Name:	Isochromophilone IV
Systematic Name:	[(7R,8R,8aR)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate
Synonyms:	[PubChem Synonyms]
Exact Mass:	394.1547 (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:	C21H27ClO5
InChIKey:	MMOJJYPBNVVCGY-CTQGMABPSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbonyl compounds [C0001831]
ClassyFire direct parent:	Ketones [C0000118]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(C(=O)[C@@](C)([C@@H]([C@H]2CO1)OC(=O)C)O)Cl
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6451122
Natural Products Atlas ID:	NPA005408
NP-MRD ID(NMR):	NP0022383
Plant Metabolite Hub(Pmhub):	MS000225812

Calculated physicochemical properties (?):

Heavy Atoms:	27
Rings:	2
Aromatic Rings:	0
Rotatable Bonds:	6
van der Waals Molecular volume:	390.46 Å3 molecule-1
Toplogical Polar Sufrace Area:	74.9 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	5
logP:	4.68
Molar Refractivity:	105.45
Fraction sp3 Carbons:	0.52
sp3 Carbons:	11

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