Structure Database (LMSD)

H H HO H H H
Systematic Name
26,27-dinor-cholest-5-en-23-yn-3β-ol
Synonyms
LM ID
LMST01010288
Formula
C25H38O
Exact Mass
Calculate m/z
354.292265
Sum Composition
ST 25:3;O
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)
QIVWKKGISABDKH-NMQWMWRVSA-N
InChi (Click to copy)
InChI=1S/C25H38O/c1-5-6-7-17(2)21-10-11-22-20-9-8-18-16-19(26)12-14-24(18,3)23(20)13-15-25(21,22)4/h8,17,19-23,26H,7,9-16H2,1-4H3/t17-,19+,20+,21-,22+,23+,24+,25-/m1/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#CC)CC[C@@]21[H])[H]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Calyx nicaeensis (#2025859)
Demospongiae (#6042)
Marine Sterols,
Nat Prod Rep, 1991

Other Databases

CHEBI ID
187211
PubChem CID
13887037

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 4
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 392.49
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 6.26
Molar Refractivity 108.94

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Updated at
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