Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69402
Common Name:	Violanthin
Systematic Name:	5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]-8-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]chromen-4-one
RefMet Name:	Violanthin
Synonyms:	SureCN993603; C10196; AC1L9D6N; MolPort-021-804-723 [PubChem Synonyms]
Exact Mass:	578.1636 (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:	C27H30O14
InChIKey:	MVOUGOXRXQDXDC-RSPRXDBDSA-N
LIPID MAPS Category:	Polyketides
LIPID MAPS mainclass:	Flavonoids
LIPID MAPS subclass:	Flavones and Flavonols
SMILES:	C[C@H]1[C@@H]([C@H]([C@H]([C@H](c2c(c(c(c3c(=O)cc(c4ccc(cc4)O)oc23)O)[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O)O1)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:	442665
LIPID MAPS ID:	LMPK12110219
CHEBI ID:	9992
HMDB ID:	HMDB0302837
KEGG ID:	C10196
EPA CompTox DB:	DTXCID301437394
Plant Metabolite Hub(Pmhub):	MS000011519

Calculated physicochemical properties (?):

Heavy Atoms:	41
Rings:	5
Aromatic Rings:	3
Rotatable Bonds:	4
van der Waals Molecular volume:	483.10 Å3 molecule-1
Toplogical Polar Sufrace Area:	255.11 Å2 molecule-1
Hydrogen Bond Donors:	10
Hydrogen Bond Acceptors:	14
logP:	2.11
Molar Refractivity:	141.64
Fraction sp3 Carbons:	0.44
sp3 Carbons:	12

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.