Structure Database (LMSD)

Systematic Name
cholest-5-en-23-yn-3β-ol
Synonyms
LM ID
LMST01010289
Formula
C27H42O
Exact Mass
Calculate m/z
382.323565
Sum Composition
ST 27:3;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
DGVAMOFXXLTRHE-DPAQBDIFSA-N
InChi (Click to copy)
InChI=1S/C27H42O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/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(C)C)CC[C@@]21[H])[H]

Other Databases

CHEBI ID
193179
PubChem CID
13887039

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 4
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 427.09
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 6.90
Molar Refractivity 118.11

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Updated at
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