Structure database (LMSD)

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LM IDLMST01010127
Common NameSecosterol-A
Systematic Name3β,5-oxo-5,6-secocholestan-6-al
SynonymsAtheronal-A
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 CID6398884
InChIKeyYAKOGNWFSAFQBB-MCFZVKJISA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C27H46O3/c1-18(2)7-6-8-19(3)22-9-10-23-21(13-16-28)24(12-15-26(22,23)4)27(5)14-11-20(29)17-25(27)30/h16,18-24,29H,6-15,17H2,1-5H3/t19-,20+,21+,22-,23+,24+,26-,27-/m1/s1
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SMILES
[C@@]1([H])(CC=O)[C@]2([H])CC[C@]([H])([C@@](C)([H])CCCC(C)C)[C@@]2(C)CC[C@]1([H])[C@@]1(C)CC[C@H](O)CC1=O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings3Aromatic Rings0Rotatable Bonds8
 van der Waals
Molecular Volume
459.67Topological Polar
Surface Area
54.37Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP6.50Molar
Refractivity
122.55