Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	63930
Common Name:	6,6'-bieckol
Systematic Name:	6,6'-bis(3,5-dihydroxyphenoxy)-1,1'-bioxanthrene-2,2',4,4',7,7',9,9'-octol
Synonyms:	4-(3,5-dihydroxyphenoxy)-9-[6-(3,5-dihydroxyphenoxy)-2,4,7,9-tetrahydroxyoxanthren-1-yl]oxanthrene-1,3,6,8-tetrol; 6,6'-bis(3,5-dihydroxyphenoxy)-(1,1'-bidibenzo[b,e][1,4]dioxin)-2,2',4,4',7,7',9,9'-octol [PubChem Synonyms]
Exact Mass:	742.0806 (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:	C36H22O18
InChIKey:	HBJNTPFHQKXWOY-UHFFFAOYSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides
ClassyFire class:	Tannins
ClassyFire subclass:	Hydrolyzable tannins
ClassyFire direct parent:	Hydrolyzable tannins
SMILES:	c1c(cc(cc1O)Oc1c(cc(c2c1Oc1c(cc(c(c3c(cc(c4c3Oc3c(cc(c(c3O4)Oc3cc(cc(c3)O)O)O)O)O)O)c1O2)O)O)O)O)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	137388
CHEBI ID:	65496
Marine Natural Products DB:	CMNPD3666
Plant Metabolite Hub(Pmhub):	MS000214706

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.