Structure database (LMSD)

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LM IDLMST05020037
Common NameHalistanol sulfonic acid F
Systematic Name(5α)-ergostane-(2β,3α,6α-triyl tris(hydrogen sulfate)
Synonyms(2β,3α,5α,6α)-ergostane-2,3,6-triyl tris(hydrogen sulfate)
Exact Mass
674.2464 (neutral)    Calculate m/z:
FormulaC28H50O12S3
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassSulfates [ST0502]
PubChem CID44566799
CHEBI ID72479
InChIKeyWBHAMVHLRVKJRH-VZAWWNCJSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C28H50O12S3/c1-16(2)17(3)7-8-18(4)20-9-10-21-19-13-24(38-41(29,30)31)23
-14-25(39-42(32,33)34)26(40-43(35,36)37)15-28(23,6)22(19)11-12-27(20,21)5/h16-26
H,7-15H2,1-6H3,(H,29,30,31)(H,32,33,34)(H,35,36,37)/t17-,18+,19-,20+,21-,22-,23+
,24-,25-,26-,27+,28+/m0/s1
SMILESO=S(O)(O[C@H]1C[C@@]2([H])[C@]3([H])CC[C@]([H])([C@H](C)CC[C@H](C)C(C)C)[C@@]3(C
)CC[C@]2([H])[C@]2(C)[C@]1([H])C[C@H](OS(O)(=O)=O)[C@H](C2)OS(=O)(O)=O)=O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms43Rings4Aromatic Rings0Rotatable Bonds11
 van der Waals
Molecular Volume
604.53Topological Polar
Surface Area
190.80Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
12
 logP9.75Molar
Refractivity
158.90