Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	35317
Common Name:	Androstenedione
Systematic Name:	androst-4-ene-3,17-dione
RefMet Name:	Androstenedione
Synonyms:	[PubChem Synonyms]
Exact Mass:	286.1933 (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:	C19H26O2
InChIKey:	AEMFNILZOJDQLW-QAGGRKNESA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Steroids [ST02]
LIPID MAPS subclass:	C19 steroids (androgens) and derivatives [ST0202]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@H]21
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:	6128
LIPID MAPS ID:	LMST02020007
CHEBI ID:	16422
HMDB ID:	HMDB0000053
KEGG ID:	C00280
Chemspider ID:	5898
METLIN ID:	2795
MetaCyc ID:	ANDROST4ENE
NP-MRD ID(NMR):	NP0000425
Plant Metabolite Hub(Pmhub):	MS000000206

Calculated physicochemical properties (?):

Heavy Atoms:	21
Rings:	4
Aromatic Rings:	0
Rotatable Bonds:	0
van der Waals Molecular volume:	297.48 Å3 molecule-1
Toplogical Polar Sufrace Area:	34.14 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	2
logP:	4.09
Molar Refractivity:	81.72
Fraction sp3 Carbons:	0.79
sp3 Carbons:	15

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

REACTOME pathways containing this metabolite

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