Structure database (LMSD)

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LM IDLMST01010129
Common Name24S,27-dihydroxycholesterol
Systematic Namecholest-5-en-3β,24S,26-triol
Synonyms-
Exact Mass
418.3447 (neutral)    Calculate m/z:
FormulaC27H46O3
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassCholesterol and derivatives [ST0101]
AbbrevST 27:1;O3
PubChem CID91825742
CHEBI ID86075
SWISSLIPIDS IDSLM:000485401
InChIKeyXMULUVSUDUCTFU-WPFPFMOUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C27H46O3/c1-17(5-10-25(30)18(2)16-28)22-8-9-23-21-7-6-19-15-20(29)11-13-26(19,3)24(21)12-14-27(22,23)4/h6,17-18,20-25,28-30H,5,7-16H2,1-4H3/t17-,18?,20+,21+,22-,23+,24+,25+,26+,27-/m1/s1
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SMILES
[C@@]12([H])CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CC[C@H](O)C(C)CO)CC[C@@]21[H]
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings4Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
449.95Topological Polar
Surface Area
60.69Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
3
 logP6.19Molar
Refractivity
123.37