Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69793
Common Name:	Cyclothialidine
Systematic Name:	(2S)-2-[[(5R,8S)-8-[[(2S,3R)-1-(2-amino-3-hydroxy-propanoyl)-3-hydroxy-pyrrolidine-2-carbonyl]amino]-14,16-dihydroxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carbonyl]amino]propanoic acid
RefMet Name:	Cyclothialidine
Synonyms:	AC1L9EWB; C12057 [PubChem Synonyms]
Exact Mass:	641.2003 (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:	C26H35N5O12S
InChIKey:	HMHQWJDFNVJCHA-ZPGBQQFCSA-N
ClassyFire superclass:	Organic acids and derivatives
ClassyFire class:	Carboxylic acids and derivatives
ClassyFire subclass:	Amino acids, peptides, and analogues
ClassyFire direct parent:	Oligopeptides
NP-MRD NMR spectra:	View NMR spectra
SMILES:	Cc1c(cc(c2CSC[C@@H](C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](COC(=O)c12)NC(=O)[C@@H]1[C@@H](CCN1C(=O)C(CO)N)O)O)O
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	443601
CHEBI ID:	29566
KEGG ID:	C12057
NP-MRD ID(NMR):	NP0022743
Plant Metabolite Hub(Pmhub):	MS000022807

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.