Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST05020010
Common NameDehydroepiandrosterone sulfate (W)
Systematic Name3β-Hydroxyandrost-5-en-17-one 3-sulfate
Synonyms-
Exact Mass
368.1657 (neutral)    Calculate m/z:
FormulaC19H28O5S
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassSulfates [ST0502]
PubChem CID12594
KEGG IDC04555
HMDB IDHMDB0001032
CHEBI ID16814
SWISSLIPIDS IDSLM:000399874
InChIKeyCZWCKYRVOZZJNM-USOAJAOKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C19H28O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(1
5,2)10-8-16(14)18/h3,13-16H,4-11H2,1-2H3,(H,21,22,23)/t13-,14-,15-,16-,18-,19-/m
0/s1
SMILES[C@]12([H])CC[C@]3(C)C(CC[C@@]3([H])[C@]1([H])CC=C1C[C@H](CC[C@]21C)OS(=O)(=O)O)
=O
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms25Rings4Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
345.00Topological Polar
Surface Area
80.67Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
5
 logP5.24Molar
Refractivity
93.55