Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	109427
Common Name:	3alpha-hydroxyoreadone
Systematic Name:	(1S,5aR,7R,9aS,9bR)-1,7-dihydroxy-6,6-dimethyl-1,3,5,5a,7,8,9a,9b-octahydrobenzo[e][2]benzofuran-9-one
RefMet Name:	3alpha-Hydroxyoreadone
Synonyms:	[PubChem Synonyms]
Exact Mass:	252.1362 (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:	C14H20O4
InChIKey:	QWJVXAZUVABFEO-ZMHPAJMFSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Naphthofurans [C0001634]
ClassyFire subclass:	Naphthofurans [C0001634]
SMILES:	CC1(C)[C@@H]2CC=C3CO[C@@H]([C@@H]3[C@H]2C(=O)C[C@H]1O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	139585816
CHEBI ID:	166554
HMDB ID:	HMDB0036047
Natural Products Atlas ID:	NPA009831
Plant Metabolite Hub(Pmhub):	MS000232463

Calculated physicochemical properties (?):

Heavy Atoms:	18
Rings:	3
Aromatic Rings:	0
Rotatable Bonds:	0
van der Waals Molecular volume:	243.56 Å3 molecule-1
Toplogical Polar Sufrace Area:	68.83 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	4
logP:	1.73
Molar Refractivity:	66.05
Fraction sp3 Carbons:	0.79
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