Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69362
Common Name:	Robustaol A
Systematic Name:	3-[[2,6-dihydroxy-4-methoxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl]-2,4,6-trihydroxy-5-(3-methylbutanoyl)benzaldehyde
RefMet Name:	Robustaol A
Synonyms:	AC1L9D1K; C09968 [PubChem Synonyms]
Exact Mass:	474.1890 (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:	C25H30O9
InChIKey:	VQIUVVRPDIFIPV-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Benzene and substituted derivatives
ClassyFire subclass:	Diphenylmethanes
ClassyFire direct parent:	Diphenylmethanes
SMILES:	CC(C)CC(=O)c1c(c(Cc2c(c(C)c(c(C(=O)C(C)C)c2O)OC)O)c(c(C=O)c1O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	442541
CHEBI ID:	8882
KEGG ID:	C09968
EPA CompTox DB:	DTXCID80282963
Plant Metabolite Hub(Pmhub):	MS000021178

Calculated physicochemical properties (?):

Heavy Atoms:	34
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	9
van der Waals Molecular volume:	449.89 Å3 molecule-1
Toplogical Polar Sufrace Area:	161.59 Å2 molecule-1
Hydrogen Bond Donors:	5
Hydrogen Bond Acceptors:	9
logP:	4.00
Molar Refractivity:	123.64
Fraction sp3 Carbons:	0.40
sp3 Carbons:	10

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.