Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50895
Common Name:	5-O-(indol-3-ylacetyl)-myo-inositol D-galactoside
Systematic Name:	(1S,2S,3R,4S,5S,6S)-3-(D-galactopyranosyloxy)-2,4,5,6-tetrahydroxycyclohexyl 1H-indol-3-ylacetate
RefMet Name:	5-O-(Indol-3-ylacetyl)-myo-inositol D-galactoside
Synonyms:	5-O-(indol-3-ylacetyl)-myo-inositol D-galactoside [PubChem Synonyms]
Exact Mass:	499.1690 (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:	C22H29NO12
InChIKey:	VHFRZSJSHFOBOM-AJQUYQQFSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Indoles and derivatives
ClassyFire subclass:	Indolyl carboxylic acids and derivatives
ClassyFire direct parent:	Indole-3-acetic acid derivatives
SMILES:	c1ccc2c(c1)c(CC(=O)O[C@H]1[C@H]([C@H]([C@@H]([C@H]([C@@H]1O)OC1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O)O)O)O)c[nH]2
Studies:	Available studies (via RefMet name)

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PubChem CID:	6419704
CHEBI ID:	17391

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