Structure Database (LMSD)

Common Name
24-hydroperoxy-24-vinylcholesterol
Systematic Name
24-hydroperoxy-24-vinyl-cholest-5-en-3β-ol
Synonyms
LM ID
LMST01040177
Formula
C29H50O3
Exact Mass
Calculate m/z
446.375995
Sum Composition
ST 29:1;O3
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Stigmasterols and C24-ethyl derivatives [ST0104]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Ciona intestinalis (#7719)
Ascidiacea (#7713)
Marine Sterols,
Nat Prod Rep, 1991

String Representations

InChiKey (Click to copy)
YVYRGSJZQBXVTI-GEDKJGFMSA-N
InChi (Click to copy)
InChI=1S/C29H50O3/c1-7-29(32-31,19(2)3)17-12-20(4)24-10-11-25-23-9-8-21-18-22(30)13-15-27(21,5)26(23)14-16-28(24,25)6/h7,19-26,30-31H,1,8-18H2,2-6H3/t20-,21?,22+,23+,24-,25+,26+,27+,28-,29?/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(OO)(C=C)C(C)C)CC[C@@]4([H])[C@]3([H])CCC2C[C@@H](O)C1

Other Databases

PubChem CID
52931393

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 484.55
Topological Polar Surface Area 49.69
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 8.24
Molar Refractivity 131.99

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Updated at
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