Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69451
Common Name:	Dalpanin
Systematic Name:	5,7-dihydroxy-3-[6-hydroxy-2-(1-hydroxy-1-methyl-ethyl)-2,3-dihydrobenzofuran-5-yl]-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chroman-4-one
RefMet Name:	Dalpanin
Synonyms:	AC1L9DDT; C10416 [PubChem Synonyms]
Exact Mass:	534.1737 (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:	C26H30O12
InChIKey:	FBAPMDCZDDOJRF-VEWMLLAHSA-N
ClassyFire superclass:	Lignans, neolignans and related compounds [C0001392]
ClassyFire class:	Lignan glycosides [C0001511]
ClassyFire subclass:	Lignan glycosides [C0001511]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	CC(C)(C1Cc2cc(C3COc4c(c(cc(c4[C@H]4[C@@H]([C@H]([C@@H]([C@@H](CO)O4)O)O)O)O)O)C3=O)c(cc2O1)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	442769
KEGG ID:	C10416
EPA CompTox DB:	DTXCID40964394
Plant Metabolite Hub(Pmhub):	MS000021625

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