Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	49368
Common Name:	Deterrol
Systematic Name:	[4-methyl-7-(prop-1-en-2-yl)azulen-1-yl]methanol
RefMet Name:	Deterrol
Synonyms:	[PubChem Synonyms]
Exact Mass:	212.1201 (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:	C15H16O
InChIKey:	UELYVRHCROBZCL-UHFFFAOYSA-N
ClassyFire superclass:	Lipids and lipid-like molecules
SMILES:	C=C(C)c1ccc(C)c2ccc(CO)c2c1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	154186
HMDB ID:	HMDB0041460
Chemspider ID:	135863
EPA CompTox DB:	DTXCID2072885
Plant Metabolite Hub(Pmhub):	MS000029946

Calculated physicochemical properties (?):

Heavy Atoms:	16
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	2
van der Waals Molecular volume:	214.49 Å3 molecule-1
Toplogical Polar Sufrace Area:	20.23 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	1
logP:	3.67
Molar Refractivity:	69.32
Fraction sp3 Carbons:	0.20
sp3 Carbons:	3

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.