Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	155376
Common Name:	Antipain
Systematic Name:	(2S)-2-({[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(2S)-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl}-2-methylpropyl]carbamoyl}butyl]carbamoyl}amino)-3-phenylpropanoic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	604.3445 (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:	C27H44N10O6
InChIKey:	SDNYTAYICBFYFH-TUFLPTIASA-N
ClassyFire superclass:	Organic acids and derivatives
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:	CC(C)[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)N[C@@H](Cc1ccccc1)C(=O)O
Studies:	Available studies(via PubChem CID)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	37817
Drugbank ID:	DB15251
NP-MRD ID(NMR):	NP0021407
CHEMBL ID:	CHEMBL1230912
Plant Metabolite Hub(Pmhub):	MS000246523

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.