Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50693
Common Name:	Fluoren-9-ol
Systematic Name:	9H-fluoren-9-ol
RefMet Name:	Fluoren-9-ol
Synonyms:	9H-fluoren-9-ol [PubChem Synonyms]
Exact Mass:	182.0732 (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:	C13H10O
InChIKey:	AFMVESZOYKHDBJ-UHFFFAOYSA-N
LIPID MAPS Category:	Polyketides
LIPID MAPS mainclass:	Aromatic polyketides
LIPID MAPS subclass:	Anthracenes and phenanthrenes
SMILES:	c1ccc2c(c1)c1ccccc1C2O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	74318
CHEBI ID:	16904
HMDB ID:	HMDB0059803
KEGG ID:	C06711
BMRB ID:	bmse000564
MetaCyc ID:	9FLUORENOL
EPA CompTox DB:	DTXCID8031281
Plant Metabolite Hub(Pmhub):	MS000019313

Calculated physicochemical properties (?):

Heavy Atoms:	14
Rings:	3
Aromatic Rings:	2
Rotatable Bonds:	0
van der Waals Molecular volume:	167.53 Å3 molecule-1
Toplogical Polar Sufrace Area:	20.23 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	1
logP:	2.75
Molar Refractivity:	55.94
Fraction sp3 Carbons:	0.08
sp3 Carbons:	1

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