Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67487
Common Name:	Pimpinellin
Systematic Name:	5,6-dimethoxyfuro[2,3-h]chromen-2-one
RefMet Name:	Pimpinellin
Synonyms:	5,6-Dimethoxy-2H-furo[2,3-H]chromen-2-one; CCRIS 4344; 5,6-dimethoxyfuro[2,3-h]chromen-2-one; 2H-Furo(2,3-h)-1-benzopyran-2-one, 5,6-dimethoxy- [PubChem Synonyms]
Exact Mass:	246.0528 (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:	C13H10O5
InChIKey:	BQPRWZCEKZLBHL-UHFFFAOYSA-N
LIPID MAPS Category:	Polyketides
LIPID MAPS mainclass:	Flavonoids
LIPID MAPS subclass:	Furanocoumarins
SMILES:	COc1c2ccc(=O)oc2c2ccoc2c1OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	4825
HMDB ID:	HMDB0301764
KEGG ID:	C09285
MetaCyc ID:	CPD-9834
EPA CompTox DB:	DTXCID2079322
Plant Metabolite Hub(Pmhub):	MS000013144
PhytoHub ID:	PHUB000243

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.