Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	71187
Common Name:	Indol-3-ylacetyl-myo-inositol L-arabinoside
Systematic Name:	[(2S,3S,5R,6R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-cyclohexyl] 2-(1H-indol-3-yl)acetate
RefMet Name:	Indol-3-ylacetyl-myo-inositol L-arabinoside
Synonyms:	C04611 [PubChem Synonyms]
Exact Mass:	469.1584 (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:	C21H27NO11
InChIKey:	RBVNENAKUTUHCM-KBGLIUAJSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Indoles and derivatives [C0000211]
ClassyFire subclass:	Indolyl carboxylic acids and derivatives [C0001290]
ClassyFire direct parent:	Indole-3-acetic acid derivatives [C0001252]
SMILES:	c1ccc2c(c1)c(CC(=O)OC1[C@H]([C@@H](C([C@@H]([C@H]1O)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O)O)c[nH]2
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	46173731
KEGG ID:	C04611
Plant Metabolite Hub(Pmhub):	MS000018423

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