Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70335
Common Name:	Adouetine X
Systematic Name:	(2S)-2-(dimethylamino)-N-[(2Z,6S,9S,10S)-10-isopropyl-6-[(1S)-1-methylpropyl]-5,8-dioxo-11-oxa-4,7-diazabicyclo[10.2.2]hexadeca-1(14),2,12,15-tetraen-9-yl]-4-methyl-pentanamide
RefMet Name:	Adouetine X
Synonyms:	AC1NQYNS; C09993 [PubChem Synonyms]
Exact Mass:	500.3363 (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:	C28H44N4O4
InChIKey:	OMVRKRVDDRUXPW-RJJCKBEYSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:	Amino acids, peptides, and analogues [C0000013]
ClassyFire direct parent:	Oligopeptides [C0004831]
SMILES:	CC[C@H](C)[C@H]1C(=O)N/C=Cc2ccc(cc2)O[C@@H](C(C)C)[C@@H](C(=O)N1)NC(=O)[C@H](CC(C)C)N(C)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281577
CHEBI ID:	2492
HMDB ID:	HMDB0034216
KEGG ID:	C09993
EPA CompTox DB:	DTXCID001321366
Plant Metabolite Hub(Pmhub):	MS000021201

Calculated physicochemical properties (?):

Heavy Atoms:	36
Rings:	3
Aromatic Rings:	1
Rotatable Bonds:	8
van der Waals Molecular volume:	514.22 Å3 molecule-1
Toplogical Polar Sufrace Area:	101.84 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	5
logP:	4.33
Molar Refractivity:	145.17
Fraction sp3 Carbons:	0.61
sp3 Carbons:	17

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