Structure database (LMSD)

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LM IDLMST01010449
Common Name25-Hydroxy-7-oxocholesterol
Systematic Name3β,25-Dihydroxycholest-5-en-7-one
Synonyms25-hydroxy 7-keto cholesterol
Exact Mass
416.3290 (neutral)    Calculate m/z:
FormulaC27H44O3
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassCholesterol and derivatives [ST0101]
AbbrevST 27:2;O3
PubChem CID10319758
CHEBI ID180497
CAYMAN ID25973
InChIKeyNQBVGGWSAXBLBE-BYJKJZODSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C27H44O3/c1-17(7-6-12-25(2,3)30)20-8-9-21-24-22(11-14-27(20,21)5)26(4)13-10-19(28)15-18(26)16-23(24)29/h16-17,19-22,24,28,30H,6-15H2,1-5H3/t17-,19+,20-,21+,22+,24+,26+,27-/m1/s1
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SMILES
[C@]12(C(=O)C=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CCCC(O)(C)C)CC[C@@]21[H])[H]
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings4Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
447.31Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP6.26Molar
Refractivity
121.93