Structure Database (LMSD)

OH OH OH HO OH H H OH H H H
Systematic Name
(25S)-5α-cholestan-3β,6α,8β,15α,16beat,26-hexol
Synonyms
LM ID
LMST01010325
Formula
C27H48O6
Exact Mass
Calculate m/z
468.34509
Sum Composition
ST 27:0;O6
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Cholesterol and derivatives [ST0101]

String Representations

InChiKey (Click to copy)
JBQJBUSSZCBEON-WNSLYAHASA-N
InChi (Click to copy)
InChI=1S/C27H48O6/c1-15(14-28)6-5-7-16(2)21-22(31)23(32)24-26(21,4)11-9-20-25(3)10-8-17(29)12-18(25)19(30)13-27(20,24)33/h15-24,28-33H,5-14H2,1-4H3/t15-,16+,17-,18+,19-,20+,21-,22+,23-,24+,25-,26+,27-/m0/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCC[C@@H](CO)C)[C@@H](O)[C@H](O)[C@@]4([H])[C@]3(O)C[C@H](O)[C@@]2([H])C[C@@H](O)C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Protoreaster nodosus (#572528)
Asteroidea (#7588)
Marine Sterols,
Nat Prod Rep, 1991

Other Databases

PubChem CID
13845989

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 478.96
Topological Polar Surface Area 121.38
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 6
logP 4.19
Molar Refractivity 129.17

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Updated at
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