Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	172692
Common Name:	kahalalide F
Systematic Name:	(2R)-N-[(2S)-5-amino-1-[[(2R)-1-[[(6Z,9S,15R)-9-benzyl-15-butan-2-yl-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-1-[2-[[2-[[3-hydroxy-2-[[3-methyl-2-(5-methylhexanoylamino)butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
Synonyms:	[PubChem Synonyms]
Exact Mass:	1476.9320 (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:	C75H124N14O16
InChIKey:	RCGXNDQKCXNWLO-PVKUDQSNSA-N
ClassyFire superclass:	Organic acids and derivatives
ClassyFire class:	Peptidomimetics
ClassyFire subclass:	Depsipeptides
ClassyFire direct parent:	Cyclic depsipeptides
SMILES:	CCC(C)[C@H](C(=O)NC1C(C)OC(=O)C(C(C)C)NC(=O)/C(=C/C)/NC(=O)[C@H](Cc2ccccc2)NC(=O)C(C(C)C)NC(=O)[C@@H](C(C)CC)NC1=O)NC(=O)[C@H](CCCN)NC(=O)[C@H]1CCCN1C(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C(C(C)O)NC(=O)C(C(C)C)NC(=O)CCCC(C)C
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5468324
Marine Natural Products DB:	CMNPD5889
Plant Metabolite Hub(Pmhub):	MS000025455

Calculated physicochemical properties:

No data available

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.