Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69049
Common Name:	2,2-Dimethyl-8-prenylchromene 6-carboxylic acid
Systematic Name:	2,2-dimethyl-8-(3-methylbut-2-enyl)chromene-6-carboxylic acid
RefMet Name:	2,2-Dimethyl-8-prenylchromene 6-carboxylic acid
Synonyms:	ACMC-20n6an; C09003; AC1L9C0H [PubChem Synonyms]
Exact Mass:	272.1412 (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:	C17H20O3
InChIKey:	MCQWYGYDCGLCJD-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Benzopyrans
ClassyFire subclass:	1-benzopyrans
ClassyFire direct parent:	2,2-dimethyl-1-benzopyrans
SMILES:	CC(=CCc1cc(cc2C=CC(C)(C)Oc12)C(=O)O)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	441962
CHEBI ID:	860
KEGG ID:	C09003
Plant Metabolite Hub(Pmhub):	MS000020373

Calculated physicochemical properties (?):

Heavy Atoms:	20
Rings:	2
Aromatic Rings:	1
Rotatable Bonds:	3
van der Waals Molecular volume:	277.57 Å3 molecule-1
Toplogical Polar Sufrace Area:	48.60 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	3
logP:	4.36
Molar Refractivity:	80.79
Fraction sp3 Carbons:	0.35
sp3 Carbons:	6

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.