Structure database (LMSD)

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LM IDLMST05020001
Common Name5α-androstane-3α-ol-17-one sulfate (W)
Systematic Name3α-hydroxy-5α-androstan-17-one 3-sulfate
Synonyms-
Exact Mass
370.1814 (neutral)    Calculate m/z:
FormulaC19H30O5S
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassSulfates [ST0502]
PubChem CID159663
KEGG IDC04555
HMDB IDHMDB0002759
CHEBI ID16814
InChIKeyZMITXKRGXGRMKS-HLUDHZFRSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C19H30O5S/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/h12-16H,3-11H2,1-2H3,(H,21,22,23)/t12-,13+,14-,15-,16-,18-,19-
/m0/s1
SMILESC1[C@@H](OS(O)(=O)=O)C[C@]2([H])CC[C@@]3([H])[C@]4([H])CCC(=O)[C@@]4(C)CC[C@]3([
H])[C@@]2(C)C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms25Rings4Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
347.64Topological Polar
Surface Area
80.67Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
5
 logP5.32Molar
Refractivity
93.57