Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70614
Common Name:	Drummondin A
Systematic Name:	4-[(5,7-dihydroxy-2,2-dimethyl-8-propanoyl-chromen-6-yl)methyl]-3,5-dihydroxy-6,6-dimethyl-2-propanoyl-cyclohexa-2,4-dien-1-one
RefMet Name:	Drummondin A
Synonyms:	AC1NSUZ4; CHEMBL484239; C09004 [PubChem Synonyms]
Exact Mass:	470.1941 (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:	C26H30O8
InChIKey:	LHWKHBMFNXXUHX-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Benzopyrans [C0000123]
ClassyFire subclass:	1-benzopyrans [C0003410]
ClassyFire direct parent:	2,2-dimethyl-1-benzopyrans [C0003522]
SMILES:	CCC(=O)c1c(c(CC2=C(C(C)(C)C(=O)C(=C2O)C(=O)CC)O)c(c2C=CC(C)(C)Oc12)O)O
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5316970
KEGG ID:	C09004
EPA CompTox DB:	DTXCID101321402
Plant Metabolite Hub(Pmhub):	MS000020374

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