Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	110202
Common Name:	Coelichelin
Systematic Name:	(2S)-2-[[(2R)-2-amino-5-[formyl(hydroxy)amino]pentanoyl]amino]-5-[[(2R,3R)-2-[[(2R)-2-amino-5-[formyl(hydroxy)amino]pentanoyl]amino]-3-hydroxybutanoyl]-hydroxyamino]pentanoic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	565.2708 (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:	C21H39N7O11
InChIKey:	ZPJLQAOTGYKOBJ-OVYGPGRDSA-N
ClassyFire superclass:	Organic acids
ClassyFire class:	Carboxylic acids and derivatives
ClassyFire subclass:	Amino acids, peptides, and analogues
ClassyFire direct parent:	Peptides
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C[C@H]([C@H](C(=O)N(CCC[C@@H](C(=O)O)NC(=O)[C@@H](CCCN(C=O)O)N)O)NC(=O)[C@@H](CCCN(C=O)O)N)O
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	3247071
Natural Products Atlas ID:	NPA009051
NP-MRD ID(NMR):	NP0006170
Plant Metabolite Hub(Pmhub):	MS000024761

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.