Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	53302
Common Name:	Morellin
Systematic Name:	(2Z)-4-[(1R,3aS,5S,14aS)-8-hydroxy-3,3,11,11-tetramethyl-13-(3-methylbut-2-en-1-yl)-7,15-dioxo-3a,4,5,7-tetrahydro-3H,11H-1,5-methanofuro[3,4-g]pyrano[3,2-b]xanthen-1-yl]-2-methylbut-2-enal
RefMet Name:	Morellin
Synonyms:	Morellin [PubChem Synonyms]
Exact Mass:	544.2461 (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:	C33H36O7
InChIKey:	COQAPWLZSHQTKA-MSDOJSJISA-N
LIPID MAPS Category:	Polyketides
LIPID MAPS mainclass:	Aromatic polyketides
LIPID MAPS subclass:	Xanthones
SMILES:	CC(=CCc1c2c(C=CC(C)(C)O2)c(c2C(=O)C3=C[C@@H]4C[C@H]5C(C)(C)O[C@@](C/C=C(/C)C=O)(C4=O)[C@@]35Oc12)O)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	71306322
CHEBI ID:	6995
HMDB ID:	HMDB0030794
Plant Metabolite Hub(Pmhub):	MS000021373

Calculated physicochemical properties (?):

Heavy Atoms:	40
Rings:	7
Aromatic Rings:	1
Rotatable Bonds:	5
van der Waals Molecular volume:	525.73 Å3 molecule-1
Toplogical Polar Sufrace Area:	105.34 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	7
logP:	6.77
Molar Refractivity:	151.74
Fraction sp3 Carbons:	0.48
sp3 Carbons:	16

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