Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	111403
Common Name:	Curtisian N
Systematic Name:	[4-acetyloxy-2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] (3S)-3-acetyloxybutanoate
Synonyms:	[PubChem Synonyms]
Exact Mass:	496.1370 (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:	C26H24O10
InChIKey:	BVCXJLUZOSLAAL-ZDUSSCGKSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Benzene and substituted derivatives
ClassyFire subclass:	Terphenyls
ClassyFire direct parent:	P-terphenyls
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C[C@@H](CC(=O)Oc1c(c2ccc(cc2)O)c(c(c(c2ccc(cc2)O)c1O)OC(=O)C)O)OC(=O)C
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	10051500
Natural Products Atlas ID:	NPA007849
NP-MRD ID(NMR):	NP0004735
Plant Metabolite Hub(Pmhub):	MS000095793

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.