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	LMST02030100
Common Name	Tetrahydrocorticosterone
Systematic Name	3α,11β,21-5α-trihydroxy-pregnane-20-one
Synonyms	-
Exact Mass	350.2457 (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	C21H34O4
Category	Sterol Lipids [ST]
Main Class	Steroids [ST02]
Sub Class	C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]
PubChem CID	65553
KEGG ID	C05476
HMDB ID	HMDB00268
InChIKey	RHQQHZQUAMFINJ-DTDWNVJFSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI	InChI=1S/C21H34O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)1 0-17(24)19(14)20/h12-17,19,22-24H,3-11H2,1-2H3/t12-,13-,14+,15+,16-,17+,19-,20+, 21+/m1/s1
SMILES	[C@]12([H])[C@@H](O)C[C@]3(C)[C@H](CC[C@@]3([H])[C@]1([H])CC[C@]1([H])C[C@@H](CC [C@]21C)O)C(=O)CO
MS Spectra	View MoNA MS spectra
Status	Active
Calculated physicochemical properties (?):
Heavy Atoms 25 Rings 4 Aromatic Rings 0 Rotatable Bonds 2   van der Waals Molecular Volume 354.94 Topological Polar Surface Area 77.76 Hydrogen Bond Donors 3 Hydrogen Bond Acceptors 4   logP 3.40 Molar Refractivity 96.22