Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67913
Common Name:	Calpeptin
Systematic Name:	benzyl N-[(1S)-1-[[(1S)-1-formylpentyl]carbamoyl]-3-methyl-butyl]carbamate
RefMet Name:	Calpeptin
Synonyms:	N-Cbz-leu-nleu-al; Benzylcarbonyl-leu-nleu-H; ST50826282 [PubChem Synonyms]
Exact Mass:	362.2206 (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:	C20H30N2O4
InChIKey:	PGGUOGKHUUUWAF-ROUUACIJSA-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:	Leucine and derivatives [C0004329]
SMILES:	CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	73364
CHEBI ID:	3330
HMDB ID:	HMDB0249563
KEGG ID:	C11256
MetaCyc ID:	CPD0-1359
Plant Metabolite Hub(Pmhub):	MS000022195

Calculated physicochemical properties (?):

Heavy Atoms:	26
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	13
van der Waals Molecular volume:	372.62 Å3 molecule-1
Toplogical Polar Sufrace Area:	84.50 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	4
logP:	3.77
Molar Refractivity:	101.55
Fraction sp3 Carbons:	0.55
sp3 Carbons:	11

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