Structure Database (LMSD)

Systematic Name
(22,23-dinor)-24-vinyl-cholest-5-en-3β,24-diol
Synonyms
LM ID
LMST01010284
Formula
C27H44O2
Exact Mass
Calculate m/z
400.33413
Sum Composition
ST 27:2;O2
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
Desmarestia aculeata (#62298)
Phaeophyceae (#2870)
Marine Sterols,
Nat Prod Rep, 1991

String Representations

InChiKey (Click to copy)
VJZMDHUFPFDPDV-IEQUMJIWSA-N
InChi (Click to copy)
InChI=1S/C27H44O2/c1-7-27(29,17(2)3)18(4)22-10-11-23-21-9-8-19-16-20(28)12-14-25(19,5)24(21)13-15-26(22,23)6/h7-8,17-18,20-24,28-29H,1,9-16H2,2-6H3/t18-,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)C(O)(C=C)C(C)C)CC[C@@]4([H])[C@]3([H])CC=C2C[C@@H](O)C1

Other Databases

CHEBI ID
172972
PubChem CID
52931316

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 438.52
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 6.71
Molar Refractivity 121.37

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Updated at
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