Structure database (LMSD)

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LM IDLMST05020036
Common NameHalistanol sulfonic acid F
Systematic Name(5α)-24,25,26-trimethylcholestane-2β,3α,6α-triyl tris(hydrogen sulphate)
Synonyms-
Exact Mass
702.2777 (neutral)    Calculate m/z:
FormulaC30H54O12S3
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassSulfates [ST0502]
PubChem CID44575671
CHEBI ID72477
InChIKeyXUMJIMYIZJLITA-TZVJEUQOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C30H54O12S3/c1-8-28(4,5)19(3)10-9-18(2)21-11-12-22-20-15-25(40-43(31,32
)33)24-16-26(41-44(34,35)36)27(42-45(37,38)39)17-30(24,7)23(20)13-14-29(21,22)6/
h18-27H,8-17H2,1-7H3,(H,31,32,33)(H,34,35,36)(H,37,38,39)/t18-,19?,20+,21-,22+,2
3+,24-,25+,26+,27+,29-,30-/m1/s1
SMILESO=S(O)(O[C@H]1C[C@]2([C@]3([H])CC[C@]([H])([C@H](C)CCC(C)C(C)(CC)C)[C@@]3(C)CC[C
@]2([H])[C@]2(C)[C@]1([H])C[C@H](OS(=O)(O)=O)[C@@H](OS(=O)(O)=O)C2)[H])=O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms45Rings4Aromatic Rings0Rotatable Bonds12
 van der Waals
Molecular Volume
639.13Topological Polar
Surface Area
190.80Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
12
 logP10.53Molar
Refractivity
168.14