Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	3401
Common Name:	3-propyl acrolein
Systematic Name:	2-hexenal
RefMet Name:	3-Propyl acrolein
Synonyms:	[PubChem Synonyms]
Exact Mass:	98.0732 (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:	C6H10O
InChIKey:	MBDOYVRWFFCFHM-SNAWJCMRSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty aldehydes [FA06]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CCC/C=C/C=O
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281168
LIPID MAPS ID:	LMFA06000002
CHEBI ID:	28913
HMDB ID:	HMDB0031496
KEGG ID:	C08497
Chemspider ID:	4444608
BMRB ID:	bmse000536
MetaCyc ID:	TRANS-2-HEXENAL
NP-MRD ID(NMR):	NP0002780
EPA CompTox DB:	DTXCID9021425
Plant Metabolite Hub(Pmhub):	MS000007971

Calculated physicochemical properties (?):

Heavy Atoms:	7
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	3
van der Waals Molecular volume:	115.87 Å3 molecule-1
Toplogical Polar Sufrace Area:	17.07 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	1
logP:	1.54
Molar Refractivity:	30.11
Fraction sp3 Carbons:	0.50
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.