Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69484
Common Name:	Sirodesmin H
Systematic Name:	5-[(2R,3R,4R,5R)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyl-tetrahydrofuran-2-yl]-1,3-benzodioxole
RefMet Name:	Sirodesmin H
Synonyms:	AC1L9DK2; CHEMBL511647; (5'R,7S)-14-Dethiosirodesmin A; Sirodesmin A, 14-dethio-, (5'R,7S)- [PubChem Synonyms]
Exact Mass:	454.1410 (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:	C20H26N2O8S
InChIKey:	ITMLCHOGYDYPNT-OQIMMBKLSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:	Amino acids, peptides, and analogues [C0000013]
ClassyFire direct parent:	Alpha amino acids and derivatives [C0000060]
SMILES:	C[C@@H]1C(C)(C)C(=O)[C@@]2(C[C@@H]3[C@@](C[C@@]45C(=O)N(C)[C@@](CO)(C(=O)N34)S5)([C@@H]2OC(=O)C)O)O1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	442874
KEGG ID:	C10617
Natural Products Atlas ID:	NP019656
Plant Metabolite Hub(Pmhub):	MS000021782

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