Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	45993
Common Name:	Mollicellin F
Systematic Name:	6-chloro-5,12-dihydroxy-7,15,15,19-tetramethyl-9,17-dioxo-2,10,14-trioxatetracyclo[9.8.0.0^{3,8}.0^{13,18}]nonadeca-1(19),3(8),4,6,11,13(18)-hexaene-4-carbaldehyde
Synonyms:	[PubChem Synonyms]
Exact Mass:	432.0612 (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:	C21H17ClO8
InChIKey:	BUWVABSQGVRXOI-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Benzopyrans
ClassyFire subclass:	1-benzopyrans
ClassyFire direct parent:	2,2-dimethyl-1-benzopyrans
NP-MRD NMR spectra:	View NMR spectra
SMILES:	Cc1c2c(c(C=O)c(c1Cl)O)Oc1c(C)c3C(=O)CC(C)(C)Oc3c(c1OC2=O)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	152841
HMDB ID:	HMDB0033338
Chemspider ID:	134713
NP-MRD ID(NMR):	NP0034686
EPA CompTox DB:	DTXCID20141065
Plant Metabolite Hub(Pmhub):	MS000103007

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.