Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	71322
Common Name:	Militarinone D
Systematic Name:	4-hydroxy-5-(4-hydroxyphenyl)-3-[(2E,4E,6E,8R,10R)-6,8,10-trimethyldodeca-2,4,6-trienoyl]-1H-pyridin-2-one
RefMet Name:	Militarinone D
Synonyms:	AC1LCTS7; CHEMBL476496; C12332 [PubChem Synonyms]
Exact Mass:	421.2253 (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:	C26H31NO4
InChIKey:	GBZJQQUISHXMFL-YNFQZBBQSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Pyridines and derivatives [C0000089]
ClassyFire subclass:	Phenylpyridines [C0002317]
ClassyFire direct parent:	Phenylpyridines [C0002317]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CC[C@@H](C)C[C@@H](C)/C=C(C)/C=C/C=C/C(=O)c1c(c(c[nH]c1=O)c1ccc(cc1)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	54691338
CHEBI ID:	31853
KEGG ID:	C12332
Natural Products Atlas ID:	NP015800
NP-MRD ID(NMR):	NP0004555
Plant Metabolite Hub(Pmhub):	MS000023012

Calculated physicochemical properties (?):

Heavy Atoms:	31
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	9
van der Waals Molecular volume:	431.60 Å3 molecule-1
Toplogical Polar Sufrace Area:	90.39 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	4
logP:	6.51
Molar Refractivity:	125.47
Fraction sp3 Carbons:	0.31
sp3 Carbons:	8

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