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
ClassyFire class:	Pyridines and derivatives
ClassyFire subclass:	Phenylpyridines
ClassyFire direct parent:	Phenylpyridines
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

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.