Structure database (LMSD)

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LM IDLMST04030157
Common Name7α,26-dihydroxycholest-4-en-3-one
Systematic Name7α,26-dihydroxycholest-4-en-3-one
Synonyms4-cholesten-7α,26-diol-3-one
Exact Mass
416.3290 (neutral)    Calculate m/z:
FormulaC27H44O3
CategorySterol Lipids [ST]
Main ClassBile acids and derivatives [ST04]
Sub ClassC27 bile acids, alcohols, and derivatives [ST0403]
AbbrevST 27:2;O3
PubChem CID193396
KEGG IDC17336
CHEBI ID48825
InChIKeyKVJVJJWIEXCECB-GWUAJDSISA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C27H44O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h14,17-18,21-25,28,30H,5-13,15-16H2,1-4H3/t17?,18-,21-,22+,23+,24-,25+,26+,27-/m1/s1
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SMILES
[C@]12(C)CC[C@@]3([H])[C@@]([H])([C@H](O)CC4=CC(=O)CC[C@]34C)[C@]1([H])CC[C@]2([H])[C@H](C)CCCC(CO)C
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings4Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
447.31Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP6.11Molar
Refractivity
121.86