Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70205
Common Name:	Lathodoratin
Systematic Name:	3-ethyl-5,7-dihydroxy-chromen-4-one
RefMet Name:	Lathodoratin
Synonyms:	AC1NQYDM; C09012; 3-ethyl-5,7-dihydroxychromen-4-one; 3-Ethyl-5,7-dihydroxy-4H-chromen-4-one [PubChem Synonyms]
Exact Mass:	206.0579 (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:	C11H10O4
InChIKey:	SCZKCXUGDWJJGV-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Benzopyrans [C0000123]
ClassyFire subclass:	1-benzopyrans [C0003410]
ClassyFire direct parent:	Chromones [C0000144]
SMILES:	CCc1coc2cc(cc(c2c1=O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281344
CHEBI ID:	6385
KEGG ID:	C09012
EPA CompTox DB:	DTXCID30365957
Plant Metabolite Hub(Pmhub):	MS000020379

Calculated physicochemical properties (?):

Heavy Atoms:	15
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	1
van der Waals Molecular volume:	174.30 Å3 molecule-1
Toplogical Polar Sufrace Area:	70.67 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	4
logP:	2.67
Molar Refractivity:	55.30
Fraction sp3 Carbons:	0.18
sp3 Carbons:	2

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