Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52977
Common Name:	Artemorin
Systematic Name:	(7R,10E)-7-hydroxy-10-methyl-3,6-bis(methylidene)-3a,4,5,6,7,8,9,11a-octahydrocyclodeca[b]furan-2(3H)-one
Synonyms:	Artemorin [PubChem Synonyms]
Exact Mass:	248.1412 (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:	C15H20O3
InChIKey:	JNHKVMWTQCZYHK-CVZWCJCVSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
SMILES:	C/C/1=C[C@@H]2[C@@H](CCC(=C)[C@@H](CC1)O)C(=C)C(=O)O2
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281428
CHEBI ID:	2853
HMDB ID:	HMDB0302701
Plant Metabolite Hub(Pmhub):	MS000020637

Calculated physicochemical properties (?):

Heavy Atoms:	18
Rings:	2
Aromatic Rings:	0
Rotatable Bonds:	0
van der Waals Molecular volume:	259.15 Å3 molecule-1
Toplogical Polar Sufrace Area:	48.60 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	3
logP:	3.09
Molar Refractivity:	70.91
Fraction sp3 Carbons:	0.53
sp3 Carbons:	8

Human Pathway links:

REACTOME pathways containing this metabolite

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