Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70661
Common Name:	Trichilin A
Systematic Name:	(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxyindan-1-yl]amino]-5-oxo-pentyl]-N-tert-butyl-4-(3-pyridylmethyl)piperazine-2-carboxamide;sulfuric acid
RefMet Name:	Trichilin A
Synonyms:	C08786 [PubChem Synonyms]
Exact Mass:	674.2938 (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:	C35H46O13
InChIKey:	AYBKFVIPPCLFDH-KPZLONJUSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CC[C@@H](C)C(=O)OC1[C@]2(C)[C@@H]3C[C@H]([C@]4(C)[C@H](C(=O)[C@H]([C@@]5(C)[C@@H](C[C@@H]6[C@]45O6)c4ccoc4)O)[C@@]3(CO1)[C@H]([C@H]([C@H]2OC(=O)C)OC(=O)C)O)O
Studies:	Available studies (via RefMet name)

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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