Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	71326
Common Name:	Chlorobiocic acid
Systematic Name:	N-(8-chloro-4,7-dihydroxy-2-oxo-chromen-3-yl)-4-hydroxy-3-(3-methylbut-2-enyl)benzamide
Synonyms:	AC1NQZIT; C12471 [PubChem Synonyms]
Exact Mass:	415.0823 (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:	C21H18ClNO6
InChIKey:	GQENLIMEQYDTDJ-UHFFFAOYSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides
ClassyFire class:	Coumarins and derivatives
ClassyFire subclass:	Hydroxycoumarins
ClassyFire direct parent:	7-hydroxycoumarins
SMILES:	CC(=CCc1cc(ccc1O)C(=O)Nc1c(c2ccc(c(c2oc1=O)Cl)O)O)C
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	54691345
KEGG ID:	C12471
EPA CompTox DB:	DTXCID00213875
Plant Metabolite Hub(Pmhub):	MS000023114

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.