Structure database (LMSD)

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LM IDLMST05020013
Common Name26-hydroxycholesterol 3-sulfate
Systematic Name26-hydroxycholest-5-en-3β-yl sulfate
Synonyms-
Exact Mass
482.3066 (neutral)    Calculate m/z:
FormulaC27H46O5S
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassSulfates [ST0502]
PubChem CID6857542
CHEBI ID35419
InChIKeyQCSROMOVNFYJNF-CCDZVGGQSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C27H46O5S/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(32-33(29,3
0)31)12-14-26(20,3)25(22)13-15-27(23,24)4/h8,18-19,21-25,28H,5-7,9-17H2,1-4H3,(H
,29,30,31)/t18?,19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
SMILESC1C[C@H](OS(O)(=O)=O)CC2=CC[C@]3([H])[C@@]([H])([C@]21C)CC[C@]1(C)[C@@]([H])([C@
@H](CCCC(CO)C)C)CC[C@]13[H]
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms33Rings4Aromatic Rings0Rotatable Bonds8
 van der Waals
Molecular Volume
486.04Topological Polar
Surface Area
83.83Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
5
 logP8.01Molar
Refractivity
131.79