Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	27435
Common Name:	Abyssinone V
Systematic Name:	(2S)-5,7-dihydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one
RefMet Name:	Abyssinone V
Synonyms:	[PubChem Synonyms]
Exact Mass:	408.1937 (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:	C25H28O5
InChIKey:	LQHKFMYWTKORCE-QFIPXVFZSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Flavonoids [PK12]
LIPID MAPS subclass:	Flavanones [PK1214]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CC(=CCc1cc(cc(CC=C(C)C)c1O)[C@@H]1CC(=O)c2c(cc(cc2O1)O)O)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	442153
LIPID MAPS ID:	LMPK12140275
CHEBI ID:	2368
KEGG ID:	C09319
NP-MRD ID(NMR):	NP0043831
Plant Metabolite Hub(Pmhub):	MS000020615

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.