Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	44192
Common Name:	Albafuran A
Systematic Name:	4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol
Synonyms:	[PubChem Synonyms]
Exact Mass:	378.1831 (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:	C24H26O4
InChIKey:	KGOOVUKZICPAIZ-FRKPEAEDSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides
ClassyFire class:	2-arylbenzofuran flavonoids
ClassyFire subclass:	2-arylbenzofuran flavonoids
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	CC(=CCC/C(=C/Cc1c(cc(cc1O)O)c1cc2ccc(cc2o1)O)/C)C
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281297
CHEBI ID:	665229
HMDB ID:	HMDB0030071
KEGG ID:	C08732
Chemspider ID:	4444683
Plant Metabolite Hub(Pmhub):	MS000020144

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.