Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	44603
Common Name:	Aurasperone C
Systematic Name:	2,5-dihydroxy-6,8-dimethoxy-2-methyl-10-{2,5,8-trihydroxy-6-methoxy-2-methyl-4-oxo-2H,3H,4H-naphtho[2,3-b]pyran-7-yl}-2H,3H,4H-naphtho[2,3-b]pyran-4-one
Synonyms:	[PubChem Synonyms]
Exact Mass:	592.1581 (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:	C31H28O12
InChIKey:	BAIJEJFONPISHA-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Naphthopyrans
ClassyFire subclass:	Naphthopyranones
ClassyFire direct parent:	Naphthopyranones
SMILES:	CC1(CC(=O)c2c(cc3cc(c(c4c5cc(cc(c5c(c5C(=O)CC(C)(O)Oc45)O)OC)OC)c(c3c2O)OC)O)O1)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	179521
HMDB ID:	HMDB0030856
Chemspider ID:	156260
Plant Metabolite Hub(Pmhub):	MS000077455

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.