Structure Database (LMSD)

H HO H H H H H
Common Name
Aplysterol
Systematic Name
(25S)-24R,26-dimethylcholest-5-en-3β-ol
Synonyms
  • (25S)-26-methylcampest-5-en-3beta-ol
LM ID
LMST01031033
Formula
C29H50O
Exact Mass
Calculate m/z
414.386165
Sum Composition
ST 29:1;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Ergosterols and C24-methyl derivatives [ST0103]

String Representations

InChiKey (Click to copy)
KBCUEZZDVQYXRC-VMQVIPOFSA-N
InChi (Click to copy)
InChI=1S/C29H50O/c1-7-19(2)20(3)8-9-21(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t19-,20+,21+,23-,24-,25+,26-,27-,28-,29+/m0/s1
SMILES (Click to copy)
[C@]12(CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CC[C@@H](C)[C@]([H])(CC)C)CC[C@@]21[H])[H]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Aplysina aerophoba (#289389)
Demospongiae (#6042)
Marine sterols with a new pattern of side-chain alkylation from the sponge Aplysina(=Verongia)Aerophoba,
J. Chem. Soc., Perkin Trans. 1,, 1972

Other Databases

CHEBI ID
173000
PubChem CID
14283090

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 466.97
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 8.31
Molar Refractivity 128.73

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Updated at
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