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
LIPID MAPS Category:	Polyketides
LIPID MAPS mainclass:	Flavonoids
LIPID MAPS subclass:	Furanocoumarins
SMILES:	C/C=C(/C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC1C(C)(C)OC(=O)/C(=CC)/C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6450203
CHEBI ID:	2808
HMDB ID:	HMDB0030845
KEGG ID:	C09116
Chemspider ID:	4952820
Plant Metabolite Hub(Pmhub):	MS000011537

Calculated physicochemical properties (?):

Heavy Atoms:	31
Rings:	3
Aromatic Rings:	2
Rotatable Bonds:	7
van der Waals Molecular volume:	402.65 Å3 molecule-1
Toplogical Polar Sufrace Area:	94.11 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	7
logP:	5.87
Molar Refractivity:	115.90
Fraction sp3 Carbons:	0.38
sp3 Carbons:	9

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