Structure database (LMSD)

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LM IDLMST01010125
Common NameSecosterol-B
Systematic Name3β,5β-dihydroxy-b-norcholestan-6β-carboxaldehyde
Synonyms3,5-dihydroxy-B-norcholestane-6-carboxaldehyde; Atheronal-B
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 CID6398885
InChIKeyXILGKUFKDWNZBF-FUARUQEFSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C27H46O3/c1-17(2)7-6-8-18(3)20-9-10-21-24-22(12-13-25(20,21)4)26(5)14-11-19(29)15-27(26,30)23(24)16-28/h16-24,29-30H,6-15H2,1-5H3/t18-,19+,20-,21+,22+,23-,24+,25-,26-,27-/m1/s1
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SMILES
[C@@]12([H])[C@@H](C=O)[C@]3(O)C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CCCC(C)C)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
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP6.19Molar
Refractivity
121.88