Structure database (LMSD)

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LM IDLMST01010054
Common Name22-hydroxycholesterol
Systematic Namecholest-5-en-3β,22-diol
Synonyms-
Exact Mass
402.3498 (neutral)    Calculate m/z:
FormulaC27H46O2
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassCholesterol and derivatives [ST0101]
LIPIDBANK IDSST9039
PubChem CID107724
InChIKeyRZPAXNJLEKLXNO-UKNNTIGFSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C27H46O2/c1-17(2)6-11-25(29)18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26
(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20-,21-,2
2+,23-,24-,25?,26-,27+/m0/s1
SMILESC1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)C(O)CCC(C)C)CC[C@@]4([H])[
C@]3([H])CC=C2C[C@@H](O)C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings4Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
441.16Topological Polar
Surface Area
40.46Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
2
 logP6.93Molar
Refractivity
121.47