Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	44599
Common Name:	Artocarpin
Systematic Name:	2-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-[(1E)-3-methylbut-1-en-1-yl]-3-(3-methylbut-2-en-1-yl)-4H-chromen-4-one
Synonyms:	[PubChem Synonyms]
Exact Mass:	436.1886 (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:	C26H28O6
InChIKey:	KRGDFVQWQJIMEK-RMKNXTFCSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides
ClassyFire class:	Flavonoids
ClassyFire subclass:	Flavones
ClassyFire direct parent:	3-prenylated flavones
Massbank MS spectra:	View MS spectra
SMILES:	CC(C)/C=C/c1c(cc2c(c1O)c(=O)c(CC=C(C)C)c(c1ccc(cc1O)O)o2)OC
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5458461
CHEBI ID:	65439
HMDB ID:	HMDB0030849
Chemspider ID:	4572407
Plant Metabolite Hub(Pmhub):	MS000010469

Calculated physicochemical properties (?):

Heavy Atoms:	32
Rings:	3
Aromatic Rings:	3
Rotatable Bonds:	6
van der Waals Molecular volume:	414.92 Å3 molecule-1
Toplogical Polar Sufrace Area:	100.13 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	6
logP:	6.66
Molar Refractivity:	126.58
Fraction sp3 Carbons:	0.27
sp3 Carbons:	7

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.