Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52954
Common Name:	Amastatin
Systematic Name:	N-[(2S,3R)-3-amino-2-hydroxy-5-methylhexanoyl]-L-valyl-L-valyl-L-aspartic acid
RefMet Name:	Amastatin
Synonyms:	Amastatin; Leu[1psi,CHOHCONH]ValValAsp [PubChem Synonyms]
Exact Mass:	474.2690 (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:	C21H38N4O8
InChIKey:	QFAADIRHLBXJJS-ZAZJUGBXSA-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:	Hybrid peptides [C0002010]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CC(C)C[C@H]([C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O)O)N
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	439518
CHEBI ID:	2624
HMDB ID:	HMDB0248277
Natural Products Atlas ID:	NP021104
NP-MRD ID(NMR):	NP0021958

Calculated physicochemical properties (?):

Heavy Atoms:	33
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	14
van der Waals Molecular volume:	472.98 Å3 molecule-1
Toplogical Polar Sufrace Area:	208.15 Å2 molecule-1
Hydrogen Bond Donors:	7
Hydrogen Bond Acceptors:	8
logP:	0.48
Molar Refractivity:	121.35
Fraction sp3 Carbons:	0.76
sp3 Carbons:	16

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