Structure Database (LMSD)

Common Name
Cystosterol
Systematic Name
(20,23-cyclo)-cholest-5-en-3β-ol
Synonyms
LM ID
LMST01010286
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]
Cholesterol and derivatives [ST0101]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Cystoseira (#74094)
Phaeophyceae (#2870)
[Study fo sterols from brown seaweeds of the genus Cytoseira. Identification by gas-liquid chromatography coupled with mass spectrometry (author's transl)].,
Biochim Biophys Acta, 1977
Pubmed ID: 857897

String Representations

InChiKey (Click to copy)
DGMBRFFGNNFDAC-DZESUMFASA-N
InChi (Click to copy)
InChI=1S/C27H44O/c1-17(2)14-19-16-27(19,5)24-9-8-22-21-7-6-18-15-20(28)10-12-25(18,3)23(21)11-13-26(22,24)4/h6,17,19-24,28H,7-16H2,1-5H3/t19?,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])(C5(C(CC(C)C)C5)C)CC[C@@]4([H])[C@]3([H])CC=C2C[C@@H](O)C1

Other Databases

CHEBI ID
172973
PubChem CID
52931318

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 7.28
Molar Refractivity 117.38

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Created at
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Updated at
9th Mar 2021