Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	136184
Common Name:	2,3-Dihydroxypropyl Tetradecanoate
Systematic Name:	2,3-dihydroxypropyl tetradecanoate
Synonyms:	[PubChem Synonyms]
Exact Mass:	302.2457 (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:	C17H34O4
InChIKey:	DCBSHORRWZKAKO-UHFFFAOYSA-N
ClassyFire superclass:	Lipids and lipid-like molecules
ClassyFire class:	Glycerolipids
ClassyFire subclass:	Monoradylglycerols
ClassyFire direct parent:	Monoacylglycerols
SMILES:	CCCCCCCCCCCCCC(=O)OCC(CO)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	79050
HMDB ID:	HMDB0304951
CHEMBL ID:	CHEMBL463092
EPA CompTox DB:	DTXCID1022005
Plant Metabolite Hub(Pmhub):	MS000224668

Calculated physicochemical properties (?):

Heavy Atoms:	21
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	16
van der Waals Molecular volume:	335.18 Å3 molecule-1
Toplogical Polar Sufrace Area:	66.76 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	4
logP:	4.44
Molar Refractivity:	86.62
Fraction sp3 Carbons:	0.94
sp3 Carbons:	16

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.