Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	99150
Common Name:	R1128 A
Systematic Name:	1,3,6-trihydroxy-8-propylanthracene-9,10-dione
Synonyms:	[PubChem Synonyms]
Exact Mass:	298.0841 (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:	C17H14O5
InChIKey:	JLGHVXJQLZFPRR-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Anthracenes
ClassyFire subclass:	Anthraquinones
ClassyFire direct parent:	Hydroxyanthraquinones
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CCCc1cc(cc2c1C(=O)c1c(cc(cc1O)O)C2=O)O
Studies:	Available studies(via PubChem CID)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	195786
Natural Products Atlas ID:	NPA020125
NP-MRD ID(NMR):	NP0022889
Plant Metabolite Hub(Pmhub):	MS000026761

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.