Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	103243
Common Name:	Mollicellin I
Systematic Name:	2,9-dihydroxy-10-(hydroxymethyl)-4,7-dimethyl-3-(3-methylbut-2-enyl)benzo[b][1,4]benzodioxepin-6-one
Synonyms:	[PubChem Synonyms]
Exact Mass:	370.1416 (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:	C21H22O6
InChIKey:	NTWOSLVOKRNGLX-UHFFFAOYSA-N
ClassyFire superclass:	Polyketides
ClassyFire class:	Depsides and depsidones
ClassyFire subclass:	Depsides and depsidones
SMILES:	CC(=CCc1c(C)c2c(cc1O)Oc1c(CO)c(cc(C)c1C(=O)O2)O)C
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	24787299
HMDB ID:	HMDB0139292
Natural Products Atlas ID:	NPA016024
Plant Metabolite Hub(Pmhub):	MS000165028

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.