Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52921
Common Name:	Acremoauxin A
Systematic Name:	(2R,3R,4R)-2,3,4,5-tetrahydroxypentyl (2R)-2-(1H-indol-3-yl)propanoate
RefMet Name:	Acremoauxin A
Synonyms:	2-(3-Indolyl)propanoylmannitol; Acremoauxin A [PubChem Synonyms]
Exact Mass:	323.1369 (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:	C16H21NO6
InChIKey:	YBXVDDODTFXOHM-SEWBAHNZSA-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:	C[C@H](c1c[nH]c2ccccc12)C(=O)OC[C@H]([C@@H]([C@@H](CO)O)O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	441556
CHEBI ID:	2431
KEGG ID:	C08468
EPA CompTox DB:	DTXCID20964115
Plant Metabolite Hub(Pmhub):	MS000019940

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