Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	44596
Common Name:	Archangelicin
Systematic Name:	2-(9-{[(2Z)-2-methylbut-2-enoyl]oxy}-2-oxo-2H,8H,9H-furo[2,3-h]chromen-8-yl)propan-2-yl (2Z)-2-methylbut-2-enoate
RefMet Name:	Archangelicin
Synonyms:	[PubChem Synonyms]
Exact Mass:	426.1679 (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:	C24H26O7
InChIKey:	RVGGCRQPGKFZDS-PVRNWPCDSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Coumarins and derivatives [C0000145]
ClassyFire subclass:	Furanocoumarins [C0000358]
ClassyFire direct parent:	Angular furanocoumarins [C0002568]
MoNA MS spectra:	View MS spectra
SMILES:	C/C=C(/C)\C(=O)OC1c2c(ccc3ccc(=O)oc23)OC1C(C)(C)OC(=O)/C(=C\C)/C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6450203
HMDB ID:	HMDB0030845
KEGG ID:	C09116
Chemspider ID:	4952820
Plant Metabolite Hub(Pmhub):	MS000011537

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