Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69465
Common Name:	Acutumidine
Systematic Name:	4-[4-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-1H-imidazol-2-yl]butyl acetate
RefMet Name:	Acutumidine
Synonyms:	AC1L9DHT; CHEMBL237548; C10565 [PubChem Synonyms]
Exact Mass:	383.1136 (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:	C18H22ClNO6
InChIKey:	SBALNGLYQFMKPR-NQTWQHAWSA-N
ClassyFire superclass:	Alkaloids and derivatives [C0000279]
ClassyFire class:	Acutumine and related alkaloids [C0002791]
ClassyFire subclass:	Acutumine and related alkaloids [C0002791]
ClassyFire direct parent:	Aliphatic heteropolycyclic compounds
SMILES:	COC1=CC(=O)[C@]2([C@H](C[C@@]34C(=C(C(=O)C[C@@]23CCN4)OC)OC)Cl)[C@@H]1O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	442840
CHEBI ID:	2452
KEGG ID:	C10565
EPA CompTox DB:	DTXCID60964417
Plant Metabolite Hub(Pmhub):	MS000021731

Calculated physicochemical properties (?):

Heavy Atoms:	26
Rings:	4
Aromatic Rings:	0
Rotatable Bonds:	3
van der Waals Molecular volume:	338.91 Å3 molecule-1
Toplogical Polar Sufrace Area:	94.09 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	6
logP:	1.80
Molar Refractivity:	93.27
Fraction sp3 Carbons:	0.67
sp3 Carbons:	12

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