Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	35363
Common Name:	Testolactone
Systematic Name:	3-oxo-13,17-secoandrosta-1,4-dieno-17,13alpha-lactone
Synonyms:	(4aS,4bR,10aR,10bS,12aS)-10a,12a-dimethyl-3,4,4a,5,6,10a,10b,11,12,12a-decahydro-2H-naphtho[2,1-f]chromene-2,8(4bH)-dione; 1,2-didehydrotestololactone; 1-dehydrotestololactone; 13-hydroxy-3-oxo-13,17-secoandrosta-1,4-dien-17-oic acid delta-lactone; D-homo-17a-oxaandrosta-1,4-diene-3,17-dione; Delta(1)-testololactone; Teslac; Testolactone [PubChem Synonyms]
Exact Mass:	300.1725 (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:	C19H24O3
InChIKey:	BPEWUONYVDABNZ-DZBHQSCQSA-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
SMILES:	C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CCC(=O)O2
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	13769
LIPID MAPS ID:	LMST02020084
CHEBI ID:	9460
HMDB ID:	HMDB0015031
KEGG ID:	C02197
Chemspider ID:	13172
EPA CompTox DB:	DTXCID30209342
Plant Metabolite Hub(Pmhub):	MS000017489

Calculated physicochemical properties (?):

Heavy Atoms:	22
Rings:	4
Aromatic Rings:	0
Rotatable Bonds:	0
van der Waals Molecular volume:	303.63 Å3 molecule-1
Toplogical Polar Sufrace Area:	45.44 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	3
logP:	3.88
Molar Refractivity:	83.52
Fraction sp3 Carbons:	0.68
sp3 Carbons:	13

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