Structure Database (LMSD)

Systematic Name
(25S)-24S,26-cyclo-5α-cholestan-3β-ol
Synonyms
  • 22-dehydro-24,26-cyclocholestanol
LM ID
LMST01110015
Formula
C27H44O
Exact Mass
Calculate m/z
384.339215
Sum Composition
ST 27:2;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Calysterols and cyclopropyl sidechain derivatives [ST0111]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Sarcophyton glaucum (#70919)
Anthozoa (#6101)
Marine Sterols,
Nat Prod Rep, 1991

String Representations

InChiKey (Click to copy)
NYSJXWPYXAOWLE-VKQPXNOHSA-N
InChi (Click to copy)
InChI=1S/C27H44O/c1-17(5-6-19-15-18(19)2)23-9-10-24-22-8-7-20-16-21(28)11-13-26(20,3)25(22)12-14-27(23,24)4/h5-6,17-25,28H,7-16H2,1-4H3/b6-5+/t17-,18+,19+,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1
SMILES (Click to copy)
[C@]12(CC[C@@]3([H])C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])/C=C/[C@@]3([H])C[C@]3([H])C)CC[C@@]21[H])[H]

Other Databases

PubChem CID
52931489

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 5
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 420.01
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 7.14
Molar Refractivity 117.31

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Created at
-
Updated at
27th May 2021