Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	116620
Common Name:	Hoiamide C
Systematic Name:	ethyl (2R,3S,4S,5S)-4-[[(4S)-2-[(4R)-2-[2-[(2S,3R,4R,5S,6S,7R)-4,6-dihydroxy-2-methoxy-3,5,7-trimethyldecyl]-1,3-thiazol-4-yl]-4-methyl-5H-1,3-thiazol-4-yl]-4-methyl-5H-1,3-thiazole-4-carbonyl]amino]-3-hydroxy-2,5-dimethylheptanoate
Synonyms:	[PubChem Synonyms]
Exact Mass:	770.3781 (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:	C37H62N4O7S3
InChIKey:	STGNMXQTWDOGSE-FUVSMVGWSA-N
ClassyFire superclass:	Organic acids
ClassyFire class:	Carboxylic acids and derivatives
ClassyFire subclass:	Amino acids, peptides, and analogues
ClassyFire direct parent:	Amino acids
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CCC[C@@H](C)[C@@H]([C@H](C)[C@H]([C@@H](C)[C@H](Cc1nc(cs1)C1=N[C@](C)(CS1)C1=N[C@](C)(CS1)C(=O)N[C@@H]([C@@H](C)CC)[C@H]([C@@H](C)C(=O)OCC)O)OC)O)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	46919101
Natural Products Atlas ID:	NPA002623
NP-MRD ID(NMR):	NP0009393
Marine Natural Products DB:	CMNPD19933
Plant Metabolite Hub(Pmhub):	MS000194535

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.