Structure database (LMSD)

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MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMST02020029
Common Name	17-Methyltestosterone
Systematic Name	17β-hydroxy-17-methylandrost-4-en-3-one
Synonyms	-
Exact Mass	302.2246 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C20H30O2
Category	Sterol Lipids [ST]
Main Class	Steroids [ST02]
Sub Class	C19 steroids (androgens) and derivatives [ST0202]
LIPIDBANK ID	SST0264
PubChem CID	6010
KEGG ID	C07198
HMDB ID	HMDB0015655
CAYMAN ID	24080
InChIKey	GCKMFJBGXUYNAG-HLXURNFRSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI	InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20( 19,3)22/h12,15-17,22H,4-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1
SMILES	C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@](C)(O)CC[C@@]4([H])[C@]3([H])CCC2=CC(=O)C1
MS Spectra	View MoNA MS spectra
Status	Active
Calculated physicochemical properties (?):
Heavy Atoms 22 Rings 4 Aromatic Rings 0 Rotatable Bonds 0   van der Waals Molecular Volume 317.42 Topological Polar Surface Area 37.30 Hydrogen Bond Donors 1 Hydrogen Bond Acceptors 2   logP 4.56 Molar Refractivity 87.85