Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	53274
Common Name:	Lythramine
Systematic Name:	(9S,13R,17R,19S)-3-hydroxy-25-methoxy-10-oxa-12-azapentacyclo[20.3.1.1(2,6).1(9,13).0(12,17)]octacosa-1(26),2(28),3,5,22,24-hexaen-19-yl acetate
RefMet Name:	Lythramine
Synonyms:	Lythramine [PubChem Synonyms]
Exact Mass:	479.2672 (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:	C29H37NO5
InChIKey:	YODZWLPSGSZPHZ-NGSHPTGOSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Phenol ethers [C0002341]
ClassyFire subclass:	Anisoles [C0000138]
ClassyFire direct parent:	Anisoles [C0000138]
SMILES:	CC(=O)O[C@H]1CCc2ccc(c(c2)c2cc(CC[C@H]3C[C@H]4CCC[C@H](C1)N4CO3)ccc2O)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	442864
CHEBI ID:	6610
EPA CompTox DB:	DTXCID70964423
Plant Metabolite Hub(Pmhub):	MS000021769

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