Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43750
Common Name:	Luteolinidin
Systematic Name:	2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1$l^{4}-chromen-1-ylium
RefMet Name:	Luteolinidin
Synonyms:	[PubChem Synonyms]
Exact Mass:	271.0606 (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:	C15H11O5
InChIKey:	GDNIGMNXEKGFIP-UHFFFAOYSA-O
LIPID MAPS Category:	Polyketides
LIPID MAPS mainclass:	Flavonoids
LIPID MAPS subclass:	Anthocyanidins
Massbank MS spectra:	View MS spectra
SMILES:	c1cc(c(cc1c1ccc2c(cc(cc2[o+]1)O)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:	441701
CHEBI ID:	6584
HMDB ID:	HMDB0029249
KEGG ID:	C08652
Chemspider ID:	390308
MetaCyc ID:	CPD-11945
Plant Metabolite Hub(Pmhub):	MS000014127

Calculated physicochemical properties (?):

Heavy Atoms:	20
Rings:	3
Aromatic Rings:	3
Rotatable Bonds:	1
van der Waals Molecular volume:	222.43 Å3 molecule-1
Toplogical Polar Sufrace Area:	92.22 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	5
logP:	3.20
Molar Refractivity:	72.72
Fraction sp3 Carbons:	0.00
sp3 Carbons:	0

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.