Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	5752
Common Name:	3-O-(alpha-L-rhamnopyranosyl-(1-2)-alpha-L-rhamnopyranosyl)-3-hydroxydecanoic acid
Systematic Name:	3-O-(alpha-L-rhamnopyranosyl-(1-2)-alpha-L-rhamnopyranosyl)-3-hydroxydecanoic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	480.2571 (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:	C22H40O11
InChIKey:	WIDBTDJGTJINRP-YEDFLJHBSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty acyl glycosides [FA13]
LIPID MAPS subclass:	Rhamnolipids [FA1303]
SMILES:	CCCCCCCC(CC(=O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	56936290
LIPID MAPS ID:	LMFA13030006

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